REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gph_1_B DATA FIRST_RESID 31 DATA SEQUENCE KLPPGPFPLP IIGNLFQLEL KNIPKSFTRL AQRFGPVFTL YVGSQRMVVM DATA SEQUENCE HGYKAVKEAL LDYKDEFSGR GDLPAFHAHR DRGIIFNNGP TWKDIRRFSL DATA SEQUENCE TTLRNYGXXK QGNESRIQRE AHFLLEALRK TQGQPFDPTF LIGCAPCNVI DATA SEQUENCE ADILFRKHFD YNDEKFLRLM YLFNENFHLL STPWLQLYNN FPSFLHYLPG DATA SEQUENCE SHRKVIKNVA EVKEYVSERV KEHHQSLDPN CPRDLTDCLL VEMEKEKHSA DATA SEQUENCE ERLYTMDGIT VTVADLFFAG TETTSTTLRY GLLILMKYPE IEEKLHEEID DATA SEQUENCE RVIGPSRIPA IKDRQEMPYM DAVVHEIQRF ITLVPSNLPH EATRDTIFRG DATA SEQUENCE YLIPKGTVVV PTLDSVLYDN QEFPDPEKFK PEHFLNENGK FKYSDYFKPF DATA SEQUENCE STGKRVCAGE GLARMELFLL LCAILQHFNL KPLVDPKDID LSPIHIGFGC DATA SEQUENCE IPPRYKLCVI PRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.731 176.600 0.218 0.000 0.988 31 K CA 0.000 56.395 56.287 0.180 0.000 0.838 31 K CB 0.000 32.563 32.500 0.106 0.000 1.064 32 L N 4.421 125.717 121.223 0.120 0.000 2.416 32 L HA 0.372 4.713 4.340 0.001 0.000 0.272 32 L C -1.964 174.839 176.870 -0.112 0.000 1.161 32 L CA -1.526 53.325 54.840 0.019 0.000 0.845 32 L CB -0.505 41.545 42.059 -0.014 0.000 1.119 32 L HN 0.096 nan 8.230 nan 0.000 0.464 33 P HA 0.077 nan 4.420 nan 0.000 0.267 33 P C -2.343 174.699 177.300 -0.431 0.000 1.201 33 P CA -0.699 61.871 63.100 -0.884 0.000 0.775 33 P CB -0.309 30.951 31.700 -0.734 0.000 0.854 34 P HA 0.237 nan 4.420 nan 0.000 0.270 34 P C -0.047 177.072 177.300 -0.303 0.000 1.223 34 P CA 0.431 63.469 63.100 -0.104 0.000 0.785 34 P CB 0.595 32.383 31.700 0.145 0.000 0.923 35 G N 0.763 109.238 108.800 -0.541 0.000 2.466 35 G HA2 0.467 4.428 3.960 0.001 0.000 0.291 35 G HA3 0.467 4.428 3.960 0.001 0.000 0.291 35 G C -3.306 171.146 174.900 -0.747 0.000 1.460 35 G CA -0.934 43.598 45.100 -0.946 0.000 0.791 35 G HN 0.306 nan 8.290 nan 0.000 0.505 36 P HA 0.248 nan 4.420 nan 0.000 0.269 36 P C -0.510 176.830 177.300 0.066 0.000 1.215 36 P CA -0.331 62.740 63.100 -0.048 0.000 0.780 36 P CB 0.599 32.333 31.700 0.057 0.000 0.898 37 F N 4.180 124.162 119.950 0.054 0.000 2.518 37 F HA 0.112 4.640 4.527 0.002 0.000 0.375 37 F C -1.408 174.417 175.800 0.042 0.000 1.097 37 F CA -1.599 56.426 58.000 0.042 0.000 1.108 37 F CB -0.195 38.828 39.000 0.038 0.000 1.078 37 F HN 0.177 nan 8.300 nan 0.000 0.564 38 P HA 0.033 nan 4.420 nan 0.000 0.267 38 P C -0.539 176.687 177.300 -0.123 0.000 1.205 38 P CA 0.163 63.169 63.100 -0.158 0.000 0.765 38 P CB 0.808 32.310 31.700 -0.329 0.000 0.828 39 L N 5.058 126.297 121.223 0.027 0.000 2.439 39 L HA 0.372 4.712 4.340 0.001 0.000 0.259 39 L C -1.923 174.961 176.870 0.023 0.000 1.129 39 L CA -2.461 52.420 54.840 0.068 0.000 0.803 39 L CB -0.078 42.047 42.059 0.110 0.000 1.161 39 L HN 0.153 nan 8.230 nan 0.000 0.462 40 P HA -0.006 nan 4.420 nan 0.000 0.262 40 P C 0.697 178.032 177.300 0.058 0.000 1.182 40 P CA 0.200 63.317 63.100 0.028 0.000 0.761 40 P CB 0.360 32.082 31.700 0.036 0.000 0.795 41 I N 1.454 122.068 120.570 0.073 0.000 4.270 41 I HA -0.332 3.839 4.170 0.001 0.000 0.084 41 I C 1.571 177.835 176.117 0.246 0.000 0.554 41 I CA 2.077 63.465 61.300 0.146 0.000 1.128 41 I CB -1.772 36.288 38.000 0.100 0.000 1.004 41 I HN 0.508 nan 8.210 nan 0.000 0.177 42 I N -1.239 119.454 120.570 0.204 0.000 3.059 42 I HA 0.394 4.564 4.170 0.001 0.000 0.270 42 I C 1.703 178.002 176.117 0.304 0.000 1.238 42 I CA 1.020 62.510 61.300 0.318 0.000 1.478 42 I CB -0.451 37.667 38.000 0.197 0.000 1.097 42 I HN 0.566 nan 8.210 nan 0.000 0.455 43 G N 2.952 111.853 108.800 0.170 0.000 2.611 43 G HA2 -0.407 3.554 3.960 0.001 0.000 0.301 43 G HA3 -0.407 3.554 3.960 0.001 0.000 0.301 43 G C 0.213 175.205 174.900 0.154 0.000 1.233 43 G CA 0.844 46.016 45.100 0.119 0.000 0.993 43 G HN 0.581 nan 8.290 nan 0.000 0.553 44 N N 0.780 119.582 118.700 0.169 0.000 2.313 44 N HA 0.314 5.055 4.740 0.001 0.000 0.207 44 N C 1.896 177.520 175.510 0.190 0.000 1.141 44 N CA 0.322 53.476 53.050 0.173 0.000 0.830 44 N CB 0.244 38.817 38.487 0.142 0.000 1.008 44 N HN 0.500 nan 8.380 nan 0.000 0.481 45 L N 0.202 121.546 121.223 0.201 0.000 2.054 45 L HA -0.250 4.091 4.340 0.001 0.000 0.220 45 L C 1.415 178.328 176.870 0.071 0.000 1.081 45 L CA 1.854 56.785 54.840 0.151 0.000 0.780 45 L CB -0.614 41.542 42.059 0.162 0.000 0.893 45 L HN 0.183 nan 8.230 nan 0.000 0.438 46 F N -0.586 119.412 119.950 0.081 0.000 2.250 46 F HA -0.265 4.263 4.527 0.001 0.000 0.301 46 F C 2.507 178.347 175.800 0.066 0.000 1.077 46 F CA 1.621 59.659 58.000 0.063 0.000 1.348 46 F CB -0.312 38.721 39.000 0.055 0.000 1.040 46 F HN 0.253 nan 8.300 nan 0.000 0.509 47 Q N -0.218 119.721 119.800 0.232 0.000 2.291 47 Q HA 0.008 4.348 4.340 0.001 0.000 0.205 47 Q C 0.171 176.241 176.000 0.116 0.000 0.970 47 Q CA 0.623 56.529 55.803 0.171 0.000 0.876 47 Q CB -0.054 28.784 28.738 0.167 0.000 0.935 47 Q HN 0.304 nan 8.270 nan 0.000 0.455 48 L N 0.755 122.027 121.223 0.082 0.000 2.312 48 L HA 0.293 4.634 4.340 0.001 0.000 0.281 48 L C 0.099 176.956 176.870 -0.022 0.000 1.070 48 L CA -0.333 54.526 54.840 0.031 0.000 0.805 48 L CB 1.199 43.276 42.059 0.030 0.000 1.174 48 L HN 0.050 nan 8.230 nan 0.000 0.434 49 E N 2.735 122.915 120.200 -0.034 0.000 2.055 49 E HA 0.195 4.546 4.350 0.001 0.000 0.274 49 E C 0.594 177.159 176.600 -0.059 0.000 0.949 49 E CA -0.333 56.041 56.400 -0.044 0.000 0.775 49 E CB 1.075 30.756 29.700 -0.030 0.000 1.097 49 E HN 0.622 nan 8.360 nan 0.000 0.404 50 L N 4.379 125.570 121.223 -0.053 0.000 2.275 50 L HA -0.132 4.208 4.340 0.001 0.000 0.215 50 L C 2.451 179.301 176.870 -0.033 0.000 1.119 50 L CA 0.842 55.655 54.840 -0.045 0.000 0.790 50 L CB -0.322 41.718 42.059 -0.032 0.000 0.919 50 L HN 0.414 nan 8.230 nan 0.000 0.443 51 K N -0.055 120.330 120.400 -0.024 0.000 2.459 51 K HA -0.081 4.239 4.320 0.001 0.000 0.193 51 K C 0.203 176.784 176.600 -0.032 0.000 1.030 51 K CA 0.808 57.090 56.287 -0.008 0.000 1.026 51 K CB 0.138 32.643 32.500 0.009 0.000 0.809 51 K HN 0.164 nan 8.250 nan 0.000 0.504 52 N N 1.328 119.991 118.700 -0.061 0.000 2.732 52 N HA 0.143 4.884 4.740 0.001 0.000 0.230 52 N C 0.605 176.026 175.510 -0.147 0.000 1.487 52 N CA -0.254 52.742 53.050 -0.091 0.000 0.765 52 N CB 0.246 38.692 38.487 -0.068 0.000 1.384 52 N HN -0.054 nan 8.380 nan 0.000 0.530 53 I N 0.884 121.325 120.570 -0.215 0.000 2.087 53 I HA -0.194 3.977 4.170 0.001 0.000 0.240 53 I C -0.708 175.052 176.117 -0.595 0.000 1.054 53 I CA 1.616 62.662 61.300 -0.424 0.000 1.311 53 I CB -1.529 36.185 38.000 -0.477 0.000 1.024 53 I HN 0.274 nan 8.210 nan 0.000 0.402 54 P HA -0.235 nan 4.420 nan 0.000 0.216 54 P C 1.614 178.872 177.300 -0.070 0.000 1.154 54 P CA 1.908 64.864 63.100 -0.241 0.000 0.865 54 P CB -0.122 31.493 31.700 -0.142 0.000 0.789 55 K N -0.496 119.854 120.400 -0.085 0.000 2.097 55 K HA -0.072 4.249 4.320 0.001 0.000 0.205 55 K C 1.952 178.556 176.600 0.008 0.000 1.050 55 K CA 1.807 58.081 56.287 -0.022 0.000 0.938 55 K CB -0.487 31.990 32.500 -0.038 0.000 0.718 55 K HN -0.014 nan 8.250 nan 0.000 0.442 56 S N 0.629 116.317 115.700 -0.021 0.000 2.382 56 S HA -0.083 4.387 4.470 0.001 0.000 0.228 56 S C 1.619 176.331 174.600 0.186 0.000 1.027 56 S CA 0.984 59.207 58.200 0.039 0.000 0.991 56 S CB -0.422 62.782 63.200 0.007 0.000 0.823 56 S HN 0.207 nan 8.310 nan 0.000 0.469 57 F N 2.658 122.660 119.950 0.087 0.000 2.065 57 F HA -0.127 4.401 4.527 0.001 0.000 0.298 57 F C 2.854 178.663 175.800 0.015 0.000 1.112 57 F CA 0.963 59.074 58.000 0.185 0.000 1.212 57 F CB -1.945 37.188 39.000 0.221 0.000 0.975 57 F HN 0.177 nan 8.300 nan 0.000 0.476 58 T N -0.308 114.321 114.554 0.125 0.000 2.803 58 T HA -0.245 4.105 4.350 0.001 0.000 0.269 58 T C 2.039 176.650 174.700 -0.148 0.000 1.052 58 T CA 1.589 63.575 62.100 -0.190 0.000 1.136 58 T CB -0.321 68.612 68.868 0.108 0.000 0.864 58 T HN 0.098 nan 8.240 nan 0.000 0.467 59 R N 0.893 121.367 120.500 -0.042 0.000 2.091 59 R HA 0.030 4.371 4.340 0.001 0.000 0.238 59 R C 2.106 178.335 176.300 -0.118 0.000 1.136 59 R CA 1.304 57.375 56.100 -0.049 0.000 0.959 59 R CB -0.510 29.791 30.300 0.001 0.000 0.856 59 R HN 0.381 nan 8.270 nan 0.000 0.437 60 L N -0.432 120.686 121.223 -0.175 0.000 2.341 60 L HA 0.155 4.496 4.340 0.001 0.000 0.214 60 L C 2.429 178.854 176.870 -0.741 0.000 1.115 60 L CA 0.643 55.239 54.840 -0.407 0.000 0.820 60 L CB -0.352 41.391 42.059 -0.528 0.000 0.944 60 L HN 0.300 nan 8.230 nan 0.000 0.452 61 A N -0.023 122.466 122.820 -0.551 0.000 1.929 61 A HA -0.246 4.075 4.320 0.001 0.000 0.216 61 A C 2.209 179.706 177.584 -0.145 0.000 1.176 61 A CA 1.461 53.349 52.037 -0.249 0.000 0.628 61 A CB -0.414 18.452 19.000 -0.223 0.000 0.816 61 A HN 0.375 nan 8.150 nan 0.000 0.444 62 Q N -0.232 119.472 119.800 -0.160 0.000 2.156 62 Q HA -0.260 4.081 4.340 0.001 0.000 0.211 62 Q C 2.183 178.088 176.000 -0.158 0.000 0.995 62 Q CA 2.570 58.307 55.803 -0.110 0.000 0.877 62 Q CB -0.171 28.508 28.738 -0.099 0.000 0.920 62 Q HN 0.670 nan 8.270 nan 0.000 0.416 63 R N -1.934 118.414 120.500 -0.252 0.000 2.064 63 R HA 0.065 4.406 4.340 0.001 0.000 0.221 63 R C 1.275 177.227 176.300 -0.580 0.000 1.136 63 R CA 1.112 56.937 56.100 -0.458 0.000 0.980 63 R CB 0.044 29.985 30.300 -0.599 0.000 0.876 63 R HN 0.302 nan 8.270 nan 0.000 0.437 64 F N -0.004 119.822 119.950 -0.207 0.000 2.721 64 F HA 0.395 4.923 4.527 0.002 0.000 0.301 64 F C 1.083 176.868 175.800 -0.024 0.000 1.096 64 F CA 0.461 58.386 58.000 -0.124 0.000 1.308 64 F CB 0.940 39.837 39.000 -0.172 0.000 1.086 64 F HN 0.331 nan 8.300 nan 0.000 0.587 65 G N 1.076 109.934 108.800 0.096 0.000 2.660 65 G HA2 -0.200 3.760 3.960 0.001 0.000 0.215 65 G HA3 -0.200 3.760 3.960 0.001 0.000 0.215 65 G C -2.311 172.755 174.900 0.276 0.000 1.345 65 G CA -0.482 44.713 45.100 0.158 0.000 0.877 65 G HN -0.023 nan 8.290 nan 0.000 0.549 66 P HA 0.273 nan 4.420 nan 0.000 0.236 66 P C 0.240 177.700 177.300 0.267 0.000 1.177 66 P CA 0.882 64.165 63.100 0.305 0.000 0.773 66 P CB 0.334 32.174 31.700 0.234 0.000 0.878 67 V N 1.240 121.315 119.914 0.269 0.000 2.482 67 V HA 0.490 4.611 4.120 0.001 0.000 0.295 67 V C -0.575 175.569 176.094 0.083 0.000 1.026 67 V CA -0.758 61.589 62.300 0.078 0.000 0.856 67 V CB 0.919 32.841 31.823 0.164 0.000 1.001 67 V HN -0.010 nan 8.190 nan 0.000 0.424 68 F N 0.786 120.606 119.950 -0.217 0.000 2.613 68 F HA 0.866 5.394 4.527 0.002 0.000 0.314 68 F C -0.088 175.486 175.800 -0.376 0.000 1.075 68 F CA -0.898 56.922 58.000 -0.300 0.000 0.945 68 F CB 1.640 40.483 39.000 -0.262 0.000 1.310 68 F HN 0.220 nan 8.300 nan 0.000 0.467 69 T N 3.287 117.698 114.554 -0.239 0.000 2.837 69 T HA 0.624 4.975 4.350 0.001 0.000 0.285 69 T C -1.284 173.252 174.700 -0.274 0.000 0.984 69 T CA -0.324 61.566 62.100 -0.350 0.000 1.049 69 T CB 1.350 70.008 68.868 -0.348 0.000 0.947 69 T HN 0.531 nan 8.240 nan 0.000 0.472 70 L N 3.456 124.472 121.223 -0.345 0.000 2.438 70 L HA 0.469 4.810 4.340 0.001 0.000 0.270 70 L C -1.701 174.992 176.870 -0.295 0.000 0.972 70 L CA -0.825 53.899 54.840 -0.193 0.000 0.831 70 L CB 1.464 43.477 42.059 -0.077 0.000 1.273 70 L HN 0.652 nan 8.230 nan 0.000 0.405 71 Y N 4.022 124.267 120.300 -0.091 0.000 2.353 71 Y HA 0.615 5.165 4.550 0.001 0.000 0.340 71 Y C -0.012 175.855 175.900 -0.056 0.000 0.972 71 Y CA -0.710 57.335 58.100 -0.093 0.000 1.157 71 Y CB 1.863 40.263 38.460 -0.100 0.000 1.157 71 Y HN 0.333 nan 8.280 nan 0.000 0.495 72 V N 4.754 124.691 119.914 0.038 0.000 2.444 72 V HA 0.847 4.968 4.120 0.001 0.000 0.294 72 V C 0.310 176.268 176.094 -0.228 0.000 1.022 72 V CA 0.380 62.680 62.300 0.000 0.000 0.850 72 V CB 0.638 32.479 31.823 0.030 0.000 0.992 72 V HN 1.042 nan 8.190 nan 0.000 0.426 73 G N 5.794 114.391 108.800 -0.338 0.000 2.550 73 G HA2 -0.291 3.670 3.960 0.001 0.000 0.277 73 G HA3 -0.291 3.670 3.960 0.001 0.000 0.277 73 G C 0.847 175.627 174.900 -0.199 0.000 1.190 73 G CA 0.803 45.447 45.100 -0.759 0.000 0.971 73 G HN 1.985 nan 8.290 nan 0.000 0.559 74 S N -0.574 115.006 115.700 -0.201 0.000 2.524 74 S HA 0.392 4.863 4.470 0.001 0.000 0.215 74 S C 0.824 175.404 174.600 -0.034 0.000 0.986 74 S CA 1.183 59.348 58.200 -0.059 0.000 0.911 74 S CB 0.628 63.798 63.200 -0.050 0.000 0.805 74 S HN 0.892 nan 8.310 nan 0.000 0.501 75 Q N 3.321 123.050 119.800 -0.117 0.000 2.286 75 Q HA 0.243 4.584 4.340 0.001 0.000 0.267 75 Q C -0.144 175.800 176.000 -0.092 0.000 1.028 75 Q CA 0.114 55.853 55.803 -0.106 0.000 0.901 75 Q CB 0.458 29.104 28.738 -0.154 0.000 1.183 75 Q HN 0.489 nan 8.270 nan 0.000 0.392 76 R N 4.890 125.316 120.500 -0.124 0.000 2.308 76 R HA 0.506 4.847 4.340 0.001 0.000 0.305 76 R C -0.521 175.574 176.300 -0.341 0.000 1.053 76 R CA -0.210 55.681 56.100 -0.350 0.000 0.957 76 R CB 0.447 30.502 30.300 -0.409 0.000 1.022 76 R HN 0.838 nan 8.270 nan 0.000 0.461 77 M N 1.951 121.305 119.600 -0.411 0.000 2.572 77 M HA 0.504 4.984 4.480 0.001 0.000 0.299 77 M C -1.510 174.505 176.300 -0.475 0.000 1.205 77 M CA -1.175 53.895 55.300 -0.383 0.000 0.876 77 M CB 2.382 34.796 32.600 -0.310 0.000 1.728 77 M HN 0.206 nan 8.290 nan 0.000 0.458 78 V N 2.383 121.991 119.914 -0.510 0.000 2.409 78 V HA 0.478 4.599 4.120 0.001 0.000 0.291 78 V C -0.429 175.226 176.094 -0.732 0.000 1.020 78 V CA -0.732 61.202 62.300 -0.610 0.000 0.848 78 V CB 1.746 33.233 31.823 -0.560 0.000 0.990 78 V HN 0.735 nan 8.190 nan 0.000 0.430 79 V N 6.468 125.812 119.914 -0.949 0.000 2.383 79 V HA 0.449 4.569 4.120 0.001 0.000 0.275 79 V C 0.040 175.608 176.094 -0.876 0.000 1.036 79 V CA -0.400 61.246 62.300 -1.090 0.000 0.889 79 V CB 1.475 32.270 31.823 -1.714 0.000 0.985 79 V HN 0.825 nan 8.190 nan 0.000 0.459 80 M N 5.091 124.337 119.600 -0.590 0.000 2.209 80 M HA 0.466 4.946 4.480 0.001 0.000 0.355 80 M C -0.338 175.879 176.300 -0.139 0.000 1.171 80 M CA 0.134 55.234 55.300 -0.333 0.000 1.069 80 M CB 0.786 33.194 32.600 -0.320 0.000 1.622 80 M HN 0.592 nan 8.290 nan 0.000 0.459 81 H N 1.382 120.417 119.070 -0.058 0.000 2.689 81 H HA 0.651 5.208 4.556 0.001 0.000 0.346 81 H C -0.395 175.003 175.328 0.115 0.000 1.037 81 H CA 0.216 56.307 56.048 0.073 0.000 1.234 81 H CB 1.446 31.332 29.762 0.207 0.000 1.572 81 H HN 0.833 nan 8.280 nan 0.000 0.524 82 G N 3.538 112.288 108.800 -0.083 0.000 2.712 82 G HA2 -0.280 3.680 3.960 0.001 0.000 0.686 82 G HA3 -0.280 3.680 3.960 0.001 0.000 0.686 82 G C 0.034 174.998 174.900 0.106 0.000 1.181 82 G CA 0.054 45.198 45.100 0.074 0.000 0.762 82 G HN 0.733 nan 8.290 nan 0.000 0.641 83 Y N 1.731 122.046 120.300 0.025 0.000 2.040 83 Y HA -0.264 4.287 4.550 0.002 0.000 0.275 83 Y C 2.887 178.751 175.900 -0.059 0.000 1.171 83 Y CA 3.031 61.087 58.100 -0.072 0.000 1.123 83 Y CB -0.196 38.130 38.460 -0.223 0.000 0.963 83 Y HN 0.800 nan 8.280 nan 0.000 0.493 84 K N 0.100 120.414 120.400 -0.144 0.000 2.032 84 K HA -0.323 3.997 4.320 0.001 0.000 0.218 84 K C 2.245 178.783 176.600 -0.104 0.000 1.054 84 K CA 1.980 58.152 56.287 -0.191 0.000 0.941 84 K CB -0.683 31.817 32.500 0.001 0.000 0.720 84 K HN 0.484 nan 8.250 nan 0.000 0.449 85 A N 0.112 122.948 122.820 0.027 0.000 1.972 85 A HA -0.110 4.211 4.320 0.001 0.000 0.219 85 A C 2.178 179.818 177.584 0.093 0.000 1.169 85 A CA 1.805 53.930 52.037 0.146 0.000 0.635 85 A CB -0.378 18.724 19.000 0.170 0.000 0.810 85 A HN 0.220 nan 8.150 nan 0.000 0.446 86 V N -0.029 119.863 119.914 -0.037 0.000 2.446 86 V HA -0.161 3.960 4.120 0.001 0.000 0.244 86 V C 2.422 178.460 176.094 -0.093 0.000 1.039 86 V CA 1.905 64.151 62.300 -0.090 0.000 1.045 86 V CB -0.623 31.144 31.823 -0.093 0.000 0.681 86 V HN 0.670 nan 8.190 nan 0.000 0.459 87 K N 0.556 120.843 120.400 -0.188 0.000 2.044 87 K HA -0.270 4.050 4.320 0.001 0.000 0.210 87 K C 2.118 178.703 176.600 -0.026 0.000 1.049 87 K CA 2.163 58.338 56.287 -0.186 0.000 0.927 87 K CB -0.178 32.039 32.500 -0.470 0.000 0.713 87 K HN 0.541 nan 8.250 nan 0.000 0.443 88 E N -0.146 120.085 120.200 0.053 0.000 2.049 88 E HA -0.227 4.124 4.350 0.001 0.000 0.198 88 E C 2.013 178.899 176.600 0.476 0.000 1.007 88 E CA 1.321 57.874 56.400 0.255 0.000 0.809 88 E CB -0.193 29.735 29.700 0.380 0.000 0.749 88 E HN 0.491 nan 8.360 nan 0.000 0.450 89 A N 0.798 123.858 122.820 0.400 0.000 1.908 89 A HA -0.181 4.139 4.320 0.001 0.000 0.218 89 A C 2.058 179.793 177.584 0.252 0.000 1.181 89 A CA 1.189 53.403 52.037 0.295 0.000 0.627 89 A CB -0.340 18.540 19.000 -0.199 0.000 0.818 89 A HN 0.111 nan 8.150 nan 0.000 0.445 90 L N -1.464 119.811 121.223 0.088 0.000 2.131 90 L HA 0.028 4.369 4.340 0.001 0.000 0.206 90 L C 2.146 179.085 176.870 0.114 0.000 1.087 90 L CA 1.252 56.127 54.840 0.058 0.000 0.767 90 L CB -0.817 41.238 42.059 -0.007 0.000 0.917 90 L HN 0.248 nan 8.230 nan 0.000 0.441 91 L N -1.253 120.032 121.223 0.103 0.000 2.347 91 L HA 0.096 4.437 4.340 0.001 0.000 0.196 91 L C 1.802 178.693 176.870 0.034 0.000 1.072 91 L CA 0.963 55.843 54.840 0.067 0.000 0.817 91 L CB -1.104 40.976 42.059 0.035 0.000 1.029 91 L HN 0.104 nan 8.230 nan 0.000 0.478 92 D N -0.918 119.494 120.400 0.018 0.000 2.351 92 D HA -0.153 4.488 4.640 0.001 0.000 0.216 92 D C 0.038 176.081 176.300 -0.428 0.000 0.968 92 D CA 1.152 55.041 54.000 -0.184 0.000 0.899 92 D CB 0.024 40.702 40.800 -0.203 0.000 0.907 92 D HN 0.331 nan 8.370 nan 0.000 0.514 93 Y N -0.939 119.366 120.300 0.008 0.000 2.779 93 Y HA 0.134 4.684 4.550 0.001 0.000 0.271 93 Y C 1.233 177.095 175.900 -0.063 0.000 0.940 93 Y CA -0.690 57.337 58.100 -0.121 0.000 1.112 93 Y CB 0.239 38.502 38.460 -0.328 0.000 1.200 93 Y HN -0.156 nan 8.280 nan 0.000 0.643 94 K N -1.098 119.361 120.400 0.099 0.000 2.148 94 K HA -0.110 4.211 4.320 0.001 0.000 0.204 94 K C 0.749 177.427 176.600 0.130 0.000 1.050 94 K CA 1.923 58.290 56.287 0.132 0.000 0.942 94 K CB 0.185 32.751 32.500 0.110 0.000 0.724 94 K HN 0.261 nan 8.250 nan 0.000 0.446 95 D N 1.575 122.019 120.400 0.073 0.000 2.120 95 D HA -0.119 4.521 4.640 0.001 0.000 0.202 95 D C 1.951 178.282 176.300 0.052 0.000 0.972 95 D CA 1.332 55.376 54.000 0.073 0.000 0.837 95 D CB 0.161 40.984 40.800 0.039 0.000 0.989 95 D HN 0.503 nan 8.370 nan 0.000 0.469 96 E N 0.077 120.261 120.200 -0.028 0.000 2.371 96 E HA -0.093 4.258 4.350 0.001 0.000 0.194 96 E C 0.966 177.531 176.600 -0.057 0.000 1.012 96 E CA 0.475 56.811 56.400 -0.106 0.000 0.860 96 E CB -0.234 29.335 29.700 -0.218 0.000 0.811 96 E HN 0.239 nan 8.360 nan 0.000 0.502 97 F N 2.049 122.045 119.950 0.077 0.000 2.639 97 F HA 0.204 4.732 4.527 0.002 0.000 0.302 97 F C 1.468 177.346 175.800 0.130 0.000 1.097 97 F CA -0.587 57.442 58.000 0.048 0.000 1.294 97 F CB 0.240 39.225 39.000 -0.026 0.000 1.027 97 F HN -0.044 nan 8.300 nan 0.000 0.550 98 S N -1.267 114.552 115.700 0.198 0.000 2.671 98 S HA 0.256 4.726 4.470 0.001 0.000 0.220 98 S C 1.264 175.684 174.600 -0.300 0.000 0.951 98 S CA -0.095 58.100 58.200 -0.008 0.000 0.932 98 S CB -0.672 62.583 63.200 0.093 0.000 0.777 98 S HN 0.201 nan 8.310 nan 0.000 0.508 99 G N 1.386 110.087 108.800 -0.164 0.000 2.630 99 G HA2 0.351 4.312 3.960 0.001 0.000 0.236 99 G HA3 0.351 4.312 3.960 0.001 0.000 0.236 99 G C -0.274 174.400 174.900 -0.376 0.000 1.248 99 G CA -0.628 44.332 45.100 -0.234 0.000 0.844 99 G HN 0.392 nan 8.290 nan 0.000 0.588 100 R N 0.641 120.934 120.500 -0.346 0.000 2.288 100 R HA 0.492 4.833 4.340 0.001 0.000 0.326 100 R C 0.646 176.857 176.300 -0.148 0.000 0.959 100 R CA -0.178 55.737 56.100 -0.308 0.000 0.834 100 R CB 0.565 30.659 30.300 -0.344 0.000 1.157 100 R HN 0.672 nan 8.270 nan 0.000 0.470 101 G N 2.707 111.440 108.800 -0.112 0.000 2.432 101 G HA2 -0.014 3.947 3.960 0.001 0.000 0.239 101 G HA3 -0.014 3.947 3.960 0.001 0.000 0.239 101 G C -0.464 174.440 174.900 0.008 0.000 1.291 101 G CA -0.330 44.737 45.100 -0.055 0.000 0.863 101 G HN 0.734 nan 8.290 nan 0.000 0.560 102 D N -0.118 120.287 120.400 0.009 0.000 2.423 102 D HA 0.196 4.837 4.640 0.001 0.000 0.238 102 D C 0.142 176.492 176.300 0.084 0.000 1.142 102 D CA 0.423 54.451 54.000 0.047 0.000 0.884 102 D CB 0.406 41.208 40.800 0.002 0.000 1.199 102 D HN 0.149 nan 8.370 nan 0.000 0.438 103 L N 4.769 126.074 121.223 0.136 0.000 2.514 103 L HA 0.252 4.593 4.340 0.001 0.000 0.257 103 L C -1.817 175.124 176.870 0.118 0.000 1.101 103 L CA -1.402 53.537 54.840 0.165 0.000 0.911 103 L CB 2.019 44.281 42.059 0.338 0.000 1.162 103 L HN 0.366 nan 8.230 nan 0.000 0.477 104 P HA -0.228 nan 4.420 nan 0.000 0.217 104 P C 1.621 179.076 177.300 0.258 0.000 1.148 104 P CA 1.395 64.535 63.100 0.066 0.000 0.828 104 P CB 0.343 31.921 31.700 -0.203 0.000 0.783 105 A N -1.387 121.574 122.820 0.236 0.000 1.997 105 A HA -0.195 4.126 4.320 0.001 0.000 0.221 105 A C 1.484 178.849 177.584 -0.365 0.000 1.172 105 A CA 1.597 53.609 52.037 -0.041 0.000 0.645 105 A CB -1.738 17.081 19.000 -0.301 0.000 0.813 105 A HN 0.226 nan 8.150 nan 0.000 0.454 106 F N -0.636 119.183 119.950 -0.220 0.000 2.837 106 F HA 0.193 4.720 4.527 0.001 0.000 0.298 106 F C 1.567 177.243 175.800 -0.208 0.000 1.161 106 F CA 0.119 57.838 58.000 -0.468 0.000 1.353 106 F CB -0.182 38.074 39.000 -1.240 0.000 0.951 106 F HN 0.561 nan 8.300 nan 0.000 0.508 107 H N -0.799 118.301 119.070 0.051 0.000 2.352 107 H HA -0.151 4.406 4.556 0.001 0.000 0.299 107 H C 2.153 177.557 175.328 0.126 0.000 1.097 107 H CA 1.513 57.611 56.048 0.083 0.000 1.311 107 H CB -0.421 29.376 29.762 0.058 0.000 1.377 107 H HN 0.175 nan 8.280 nan 0.000 0.504 108 A N 0.588 123.186 122.820 -0.370 0.000 2.186 108 A HA -0.202 4.119 4.320 0.001 0.000 0.219 108 A C 1.641 179.277 177.584 0.088 0.000 1.159 108 A CA 1.692 53.668 52.037 -0.102 0.000 0.680 108 A CB -0.728 18.201 19.000 -0.118 0.000 0.787 108 A HN 0.796 nan 8.150 nan 0.000 0.467 109 H N -2.453 116.653 119.070 0.059 0.000 2.788 109 H HA 0.122 4.678 4.556 0.001 0.000 0.262 109 H C 0.507 175.946 175.328 0.186 0.000 0.968 109 H CA -0.314 55.836 56.048 0.170 0.000 1.218 109 H CB 0.250 30.163 29.762 0.252 0.000 1.443 109 H HN 0.344 nan 8.280 nan 0.000 0.478 110 R N 2.457 123.121 120.500 0.273 0.000 2.481 110 R HA -0.138 4.203 4.340 0.001 0.000 0.291 110 R C -0.249 176.150 176.300 0.164 0.000 0.934 110 R CA 0.392 56.621 56.100 0.216 0.000 1.116 110 R CB -0.573 29.827 30.300 0.167 0.000 0.895 110 R HN 0.303 nan 8.270 nan 0.000 0.410 111 D N 0.944 121.433 120.400 0.147 0.000 3.077 111 D HA -0.224 4.416 4.640 0.001 0.000 0.217 111 D C -0.498 175.860 176.300 0.097 0.000 1.162 111 D CA 1.456 55.517 54.000 0.101 0.000 0.943 111 D CB -0.520 40.324 40.800 0.072 0.000 1.122 111 D HN 0.482 nan 8.370 nan 0.000 0.413 112 R N -0.697 119.874 120.500 0.119 0.000 2.943 112 R HA 0.825 5.166 4.340 0.001 0.000 0.246 112 R C 1.414 177.788 176.300 0.123 0.000 1.201 112 R CA -0.065 56.089 56.100 0.090 0.000 1.056 112 R CB 0.324 30.662 30.300 0.064 0.000 1.243 112 R HN 0.081 nan 8.270 nan 0.000 0.498 113 G N 0.266 109.119 108.800 0.089 0.000 2.547 113 G HA2 -0.332 3.629 3.960 0.001 0.000 0.271 113 G HA3 -0.332 3.629 3.960 0.001 0.000 0.271 113 G C 0.392 175.369 174.900 0.128 0.000 1.209 113 G CA 0.449 45.614 45.100 0.108 0.000 0.959 113 G HN 0.683 nan 8.290 nan 0.000 0.563 114 I N -1.023 119.617 120.570 0.116 0.000 3.518 114 I HA 0.332 4.502 4.170 0.001 0.000 0.260 114 I C 2.527 178.628 176.117 -0.027 0.000 1.148 114 I CA 0.468 61.848 61.300 0.135 0.000 1.440 114 I CB -0.016 38.068 38.000 0.139 0.000 1.485 114 I HN 0.536 nan 8.210 nan 0.000 0.456 115 I N 0.985 121.426 120.570 -0.215 0.000 2.208 115 I HA -0.252 3.919 4.170 0.001 0.000 0.245 115 I C 1.205 176.880 176.117 -0.737 0.000 1.097 115 I CA 1.910 62.854 61.300 -0.594 0.000 1.363 115 I CB -0.256 37.149 38.000 -0.992 0.000 1.051 115 I HN 0.206 nan 8.210 nan 0.000 0.413 116 F N -0.186 119.744 119.950 -0.033 0.000 2.647 116 F HA 0.229 4.757 4.527 0.001 0.000 0.300 116 F C 0.700 176.495 175.800 -0.007 0.000 1.106 116 F CA -0.313 57.672 58.000 -0.024 0.000 1.313 116 F CB -0.215 38.806 39.000 0.034 0.000 1.007 116 F HN -0.037 nan 8.300 nan 0.000 0.536 117 N N 1.091 119.807 118.700 0.027 0.000 2.500 117 N HA 0.052 4.793 4.740 0.001 0.000 0.236 117 N C 0.496 175.938 175.510 -0.113 0.000 1.022 117 N CA -0.051 53.015 53.050 0.026 0.000 0.935 117 N CB 0.290 38.844 38.487 0.112 0.000 1.147 117 N HN -0.001 nan 8.380 nan 0.000 0.512 118 N N 2.167 120.837 118.700 -0.051 0.000 2.230 118 N HA 0.167 4.908 4.740 0.001 0.000 0.202 118 N C 0.380 175.884 175.510 -0.010 0.000 1.119 118 N CA -0.207 52.789 53.050 -0.089 0.000 0.851 118 N CB 0.568 39.013 38.487 -0.070 0.000 0.990 118 N HN 0.579 nan 8.380 nan 0.000 0.497 119 G N 0.011 108.838 108.800 0.045 0.000 2.525 119 G HA2 0.265 4.226 3.960 0.001 0.000 0.287 119 G HA3 0.265 4.226 3.960 0.001 0.000 0.287 119 G C -1.659 173.302 174.900 0.101 0.000 1.350 119 G CA -0.751 44.387 45.100 0.063 0.000 1.039 119 G HN 0.064 nan 8.290 nan 0.000 0.513 120 P HA 0.083 nan 4.420 nan 0.000 0.245 120 P C 1.419 178.756 177.300 0.062 0.000 1.212 120 P CA 0.832 63.977 63.100 0.075 0.000 0.774 120 P CB 0.214 31.939 31.700 0.043 0.000 0.999 121 T N -5.553 109.038 114.554 0.061 0.000 3.148 121 T HA -0.047 4.304 4.350 0.001 0.000 0.253 121 T C 1.286 176.005 174.700 0.032 0.000 1.134 121 T CA -0.272 61.830 62.100 0.003 0.000 1.051 121 T CB -0.670 68.181 68.868 -0.028 0.000 0.959 121 T HN 0.104 nan 8.240 nan 0.000 0.525 122 W N 2.549 123.815 121.300 -0.056 0.000 2.423 122 W HA 0.131 4.792 4.660 0.000 0.000 0.321 122 W C 2.030 178.523 176.519 -0.044 0.000 1.180 122 W CA 0.855 58.169 57.345 -0.051 0.000 1.322 122 W CB -0.345 29.090 29.460 -0.042 0.000 1.174 122 W HN -0.015 nan 8.180 nan 0.000 0.470 123 K N -0.064 120.015 120.400 -0.535 0.000 2.059 123 K HA -0.265 4.056 4.320 0.001 0.000 0.212 123 K C 1.579 177.897 176.600 -0.469 0.000 1.050 123 K CA 2.359 58.192 56.287 -0.756 0.000 0.927 123 K CB -0.506 31.762 32.500 -0.385 0.000 0.714 123 K HN 0.168 nan 8.250 nan 0.000 0.447 124 D N 0.227 120.465 120.400 -0.270 0.000 2.091 124 D HA -0.050 4.591 4.640 0.001 0.000 0.199 124 D C 1.857 178.075 176.300 -0.137 0.000 0.980 124 D CA 0.819 54.721 54.000 -0.164 0.000 0.831 124 D CB -0.055 40.673 40.800 -0.121 0.000 0.987 124 D HN 0.104 nan 8.370 nan 0.000 0.460 125 I N 0.520 120.971 120.570 -0.197 0.000 2.151 125 I HA -0.278 3.893 4.170 0.001 0.000 0.243 125 I C 2.545 178.630 176.117 -0.053 0.000 1.080 125 I CA 1.053 62.271 61.300 -0.137 0.000 1.339 125 I CB -0.218 37.681 38.000 -0.167 0.000 1.039 125 I HN -0.010 nan 8.210 nan 0.000 0.409 126 R N 0.957 121.342 120.500 -0.193 0.000 2.096 126 R HA -0.181 4.160 4.340 0.001 0.000 0.235 126 R C 2.442 178.656 176.300 -0.143 0.000 1.127 126 R CA 1.396 57.378 56.100 -0.196 0.000 0.968 126 R CB -0.206 29.841 30.300 -0.423 0.000 0.861 126 R HN 0.290 nan 8.270 nan 0.000 0.440 127 R N -0.602 119.810 120.500 -0.147 0.000 2.153 127 R HA -0.101 4.239 4.340 0.001 0.000 0.218 127 R C 1.971 178.285 176.300 0.022 0.000 1.072 127 R CA 0.915 56.970 56.100 -0.076 0.000 0.990 127 R CB -0.175 30.073 30.300 -0.086 0.000 0.889 127 R HN 0.230 nan 8.270 nan 0.000 0.452 128 F N 0.614 120.530 119.950 -0.055 0.000 2.234 128 F HA -0.048 4.480 4.527 0.002 0.000 0.296 128 F C 2.029 177.832 175.800 0.004 0.000 1.089 128 F CA 1.303 59.304 58.000 0.002 0.000 1.343 128 F CB 0.123 39.164 39.000 0.068 0.000 1.040 128 F HN -0.066 nan 8.300 nan 0.000 0.498 129 S N 0.887 116.594 115.700 0.012 0.000 2.387 129 S HA -0.068 4.403 4.470 0.001 0.000 0.226 129 S C 2.067 176.591 174.600 -0.127 0.000 1.026 129 S CA 0.956 59.115 58.200 -0.067 0.000 0.972 129 S CB -0.452 62.757 63.200 0.014 0.000 0.814 129 S HN 0.352 nan 8.310 nan 0.000 0.477 130 L N 1.219 122.385 121.223 -0.095 0.000 2.141 130 L HA -0.116 4.225 4.340 0.001 0.000 0.209 130 L C 2.597 179.404 176.870 -0.106 0.000 1.094 130 L CA 1.108 55.897 54.840 -0.085 0.000 0.763 130 L CB -1.004 41.016 42.059 -0.065 0.000 0.908 130 L HN 0.341 nan 8.230 nan 0.000 0.437 131 T N -0.854 113.605 114.554 -0.157 0.000 2.674 131 T HA -0.176 4.174 4.350 0.001 0.000 0.265 131 T C 1.853 176.447 174.700 -0.176 0.000 1.039 131 T CA 2.058 64.054 62.100 -0.174 0.000 1.150 131 T CB -0.259 68.475 68.868 -0.224 0.000 0.864 131 T HN 0.392 nan 8.240 nan 0.000 0.427 132 T N 2.896 117.277 114.554 -0.288 0.000 2.684 132 T HA -0.028 4.323 4.350 0.001 0.000 0.267 132 T C 2.029 176.731 174.700 0.003 0.000 1.036 132 T CA 0.974 62.974 62.100 -0.168 0.000 1.148 132 T CB -0.701 67.980 68.868 -0.312 0.000 0.863 132 T HN 0.223 nan 8.240 nan 0.000 0.436 133 L N 0.479 121.659 121.223 -0.071 0.000 2.089 133 L HA -0.232 4.109 4.340 0.001 0.000 0.213 133 L C 2.923 179.819 176.870 0.043 0.000 1.079 133 L CA 1.597 56.426 54.840 -0.018 0.000 0.758 133 L CB -0.535 41.495 42.059 -0.047 0.000 0.891 133 L HN 0.272 nan 8.230 nan 0.000 0.433 134 R N -0.735 119.774 120.500 0.014 0.000 2.093 134 R HA -0.039 4.302 4.340 0.001 0.000 0.224 134 R C 1.973 178.286 176.300 0.022 0.000 1.101 134 R CA 0.946 57.053 56.100 0.011 0.000 0.979 134 R CB -0.328 29.961 30.300 -0.018 0.000 0.877 134 R HN 0.427 nan 8.270 nan 0.000 0.441 135 N N 0.536 119.254 118.700 0.031 0.000 2.244 135 N HA -0.128 4.613 4.740 0.001 0.000 0.183 135 N C 1.125 176.577 175.510 -0.098 0.000 1.016 135 N CA 1.131 54.164 53.050 -0.028 0.000 0.866 135 N CB -0.141 38.324 38.487 -0.038 0.000 0.980 135 N HN 0.287 nan 8.380 nan 0.000 0.430 136 Y N 0.753 121.032 120.300 -0.036 0.000 2.553 136 Y HA 0.165 4.716 4.550 0.001 0.000 0.303 136 Y C 1.650 177.551 175.900 0.001 0.000 1.194 136 Y CA 0.313 58.405 58.100 -0.014 0.000 1.305 136 Y CB -0.213 38.236 38.460 -0.018 0.000 1.045 136 Y HN 0.058 nan 8.280 nan 0.000 0.514 141 Q N 0.428 120.236 119.800 0.013 0.000 1.549 141 Q HA -0.075 4.266 4.340 0.001 0.000 0.504 141 Q C 0.735 176.752 176.000 0.028 0.000 1.004 141 Q CA 2.591 58.403 55.803 0.015 0.000 0.880 141 Q CB -0.980 27.757 28.738 -0.001 0.000 0.946 141 Q HN 0.672 nan 8.270 nan 0.000 0.377 142 G N -0.438 108.373 108.800 0.019 0.000 3.284 142 G HA2 0.094 4.055 3.960 0.001 0.000 0.251 142 G HA3 0.094 4.055 3.960 0.001 0.000 0.251 142 G C 0.007 174.945 174.900 0.063 0.000 0.913 142 G CA 0.437 45.559 45.100 0.038 0.000 1.947 142 G HN 0.502 nan 8.290 nan 0.000 0.635 143 N N -0.527 118.217 118.700 0.073 0.000 2.357 143 N HA -0.050 4.691 4.740 0.001 0.000 0.260 143 N C 1.587 177.158 175.510 0.101 0.000 1.035 143 N CA 0.103 53.209 53.050 0.094 0.000 0.839 143 N CB -0.005 38.531 38.487 0.082 0.000 1.723 143 N HN 0.191 nan 8.380 nan 0.000 0.617 144 E N 0.309 120.562 120.200 0.088 0.000 2.110 144 E HA -0.168 4.183 4.350 0.001 0.000 0.193 144 E C 1.350 178.014 176.600 0.106 0.000 0.988 144 E CA 1.646 58.106 56.400 0.100 0.000 0.804 144 E CB -0.024 29.727 29.700 0.085 0.000 0.745 144 E HN 0.447 nan 8.360 nan 0.000 0.458 145 S N 0.175 115.930 115.700 0.091 0.000 2.428 145 S HA -0.116 4.355 4.470 0.001 0.000 0.230 145 S C 2.050 176.718 174.600 0.113 0.000 1.014 145 S CA 0.664 58.917 58.200 0.090 0.000 0.957 145 S CB -0.158 63.082 63.200 0.066 0.000 0.784 145 S HN 0.211 nan 8.310 nan 0.000 0.499 146 R N 0.927 121.503 120.500 0.126 0.000 2.070 146 R HA 0.034 4.375 4.340 0.001 0.000 0.233 146 R C 2.266 178.681 176.300 0.192 0.000 1.137 146 R CA 1.837 58.033 56.100 0.160 0.000 0.945 146 R CB -0.511 29.886 30.300 0.161 0.000 0.845 146 R HN 0.520 nan 8.270 nan 0.000 0.430 147 I N 0.915 121.591 120.570 0.177 0.000 2.179 147 I HA -0.317 3.853 4.170 0.001 0.000 0.242 147 I C 2.578 178.812 176.117 0.195 0.000 1.088 147 I CA 1.470 62.885 61.300 0.191 0.000 1.357 147 I CB -0.383 37.720 38.000 0.172 0.000 1.051 147 I HN 0.358 nan 8.210 nan 0.000 0.409 148 Q N 0.170 120.069 119.800 0.165 0.000 2.045 148 Q HA -0.301 4.039 4.340 0.001 0.000 0.206 148 Q C 2.360 178.458 176.000 0.163 0.000 0.991 148 Q CA 1.869 57.761 55.803 0.149 0.000 0.851 148 Q CB -0.266 28.542 28.738 0.117 0.000 0.911 148 Q HN 0.231 nan 8.270 nan 0.000 0.418 149 R N 1.158 121.761 120.500 0.171 0.000 2.083 149 R HA -0.198 4.143 4.340 0.001 0.000 0.237 149 R C 1.831 178.330 176.300 0.332 0.000 1.137 149 R CA 1.943 58.159 56.100 0.193 0.000 0.951 149 R CB -0.499 29.916 30.300 0.191 0.000 0.851 149 R HN 0.156 nan 8.270 nan 0.000 0.434 150 E N -0.268 120.165 120.200 0.388 0.000 2.268 150 E HA -0.019 4.332 4.350 0.001 0.000 0.195 150 E C 1.522 178.406 176.600 0.474 0.000 0.995 150 E CA 1.334 58.054 56.400 0.533 0.000 0.836 150 E CB -0.261 29.693 29.700 0.422 0.000 0.763 150 E HN 0.408 nan 8.360 nan 0.000 0.491 151 A N 0.028 123.037 122.820 0.314 0.000 1.970 151 A HA -0.152 4.168 4.320 0.001 0.000 0.216 151 A C 2.157 179.833 177.584 0.154 0.000 1.170 151 A CA 1.309 53.489 52.037 0.238 0.000 0.645 151 A CB -0.916 18.194 19.000 0.183 0.000 0.816 151 A HN 0.548 nan 8.150 nan 0.000 0.447 152 H N -1.032 118.047 119.070 0.014 0.000 2.357 152 H HA -0.215 4.341 4.556 0.001 0.000 0.296 152 H C 1.674 176.892 175.328 -0.185 0.000 1.108 152 H CA 2.283 58.240 56.048 -0.151 0.000 1.273 152 H CB -0.285 29.308 29.762 -0.281 0.000 1.367 152 H HN 0.466 nan 8.280 nan 0.000 0.498 153 F N 0.289 120.223 119.950 -0.027 0.000 2.128 153 F HA -0.115 4.412 4.527 0.001 0.000 0.295 153 F C 2.712 178.331 175.800 -0.302 0.000 1.100 153 F CA 0.834 58.733 58.000 -0.168 0.000 1.260 153 F CB -0.725 38.332 39.000 0.094 0.000 1.009 153 F HN 0.148 nan 8.300 nan 0.000 0.476 154 L N -0.273 121.087 121.223 0.228 0.000 2.012 154 L HA -0.202 4.139 4.340 0.001 0.000 0.210 154 L C 2.025 178.940 176.870 0.075 0.000 1.073 154 L CA 1.698 56.693 54.840 0.257 0.000 0.748 154 L CB -0.851 41.410 42.059 0.337 0.000 0.891 154 L HN 0.012 nan 8.230 nan 0.000 0.431 155 L N -0.128 121.114 121.223 0.032 0.000 2.056 155 L HA -0.191 4.150 4.340 0.001 0.000 0.207 155 L C 2.602 179.471 176.870 -0.002 0.000 1.078 155 L CA 2.027 56.908 54.840 0.068 0.000 0.749 155 L CB -1.214 40.822 42.059 -0.038 0.000 0.901 155 L HN 0.547 nan 8.230 nan 0.000 0.433 156 E N -0.288 119.801 120.200 -0.185 0.000 2.085 156 E HA -0.248 4.103 4.350 0.001 0.000 0.194 156 E C 2.166 178.681 176.600 -0.143 0.000 0.994 156 E CA 1.333 57.608 56.400 -0.209 0.000 0.801 156 E CB -0.052 29.422 29.700 -0.375 0.000 0.743 156 E HN 0.409 nan 8.360 nan 0.000 0.453 157 A N 1.031 123.736 122.820 -0.191 0.000 1.933 157 A HA -0.124 4.197 4.320 0.001 0.000 0.218 157 A C 2.231 179.702 177.584 -0.188 0.000 1.175 157 A CA 1.186 53.120 52.037 -0.171 0.000 0.628 157 A CB -0.589 18.315 19.000 -0.160 0.000 0.814 157 A HN 0.339 nan 8.150 nan 0.000 0.444 158 L N -1.387 119.725 121.223 -0.186 0.000 2.027 158 L HA -0.153 4.188 4.340 0.001 0.000 0.206 158 L C 2.786 179.495 176.870 -0.268 0.000 1.074 158 L CA 1.658 56.260 54.840 -0.396 0.000 0.745 158 L CB -0.484 41.193 42.059 -0.636 0.000 0.898 158 L HN 0.430 nan 8.230 nan 0.000 0.433 159 R N 0.698 121.271 120.500 0.122 0.000 2.097 159 R HA -0.269 4.072 4.340 0.001 0.000 0.236 159 R C 2.312 178.640 176.300 0.045 0.000 1.135 159 R CA 1.967 58.211 56.100 0.239 0.000 0.934 159 R CB -0.152 30.260 30.300 0.186 0.000 0.846 159 R HN -0.012 nan 8.270 nan 0.000 0.431 160 K N -0.127 120.258 120.400 -0.026 0.000 2.207 160 K HA -0.190 4.130 4.320 0.001 0.000 0.208 160 K C 1.770 178.319 176.600 -0.085 0.000 1.046 160 K CA 2.319 58.571 56.287 -0.058 0.000 0.929 160 K CB -0.397 32.053 32.500 -0.082 0.000 0.720 160 K HN 0.571 nan 8.250 nan 0.000 0.463 161 T N -1.345 113.112 114.554 -0.162 0.000 3.085 161 T HA -0.108 4.243 4.350 0.001 0.000 0.263 161 T C 0.120 174.792 174.700 -0.047 0.000 1.127 161 T CA 0.464 62.454 62.100 -0.183 0.000 1.103 161 T CB -0.524 68.054 68.868 -0.483 0.000 0.921 161 T HN 0.499 nan 8.240 nan 0.000 0.510 162 Q N 0.801 120.598 119.800 -0.005 0.000 2.431 162 Q HA -0.224 4.117 4.340 0.001 0.000 0.344 162 Q C 1.107 177.149 176.000 0.070 0.000 1.384 162 Q CA 0.409 56.241 55.803 0.048 0.000 0.984 162 Q CB -2.779 25.979 28.738 0.033 0.000 1.204 162 Q HN 1.089 nan 8.270 nan 0.000 0.392 163 G N -0.843 108.018 108.800 0.102 0.000 2.205 163 G HA2 -0.358 3.602 3.960 0.001 0.000 0.269 163 G HA3 -0.358 3.602 3.960 0.001 0.000 0.269 163 G C 0.179 175.151 174.900 0.120 0.000 0.977 163 G CA 0.854 46.027 45.100 0.122 0.000 0.652 163 G HN 0.562 nan 8.290 nan 0.000 0.539 164 Q N 0.503 120.373 119.800 0.115 0.000 2.354 164 Q HA 0.433 4.774 4.340 0.001 0.000 0.244 164 Q C -2.189 173.934 176.000 0.204 0.000 0.969 164 Q CA -2.221 53.655 55.803 0.122 0.000 0.885 164 Q CB 0.200 28.992 28.738 0.089 0.000 1.241 164 Q HN 0.210 nan 8.270 nan 0.000 0.461 165 P HA 0.051 nan 4.420 nan 0.000 0.264 165 P C -0.978 176.444 177.300 0.204 0.000 1.193 165 P CA 0.320 63.489 63.100 0.116 0.000 0.763 165 P CB 0.047 31.775 31.700 0.047 0.000 0.810 166 F N -0.237 119.701 119.950 -0.021 0.000 2.591 166 F HA 0.478 5.006 4.527 0.001 0.000 0.309 166 F C -0.587 175.162 175.800 -0.085 0.000 1.098 166 F CA -1.427 56.551 58.000 -0.037 0.000 0.937 166 F CB 1.289 40.272 39.000 -0.028 0.000 1.250 166 F HN 0.043 nan 8.300 nan 0.000 0.447 167 D N 5.017 125.386 120.400 -0.052 0.000 2.382 167 D HA 0.140 4.781 4.640 0.001 0.000 0.259 167 D C -1.464 174.782 176.300 -0.091 0.000 1.224 167 D CA -1.622 52.256 54.000 -0.204 0.000 0.894 167 D CB 1.656 42.374 40.800 -0.138 0.000 1.127 167 D HN 0.419 nan 8.370 nan 0.000 0.487 168 P HA -0.095 nan 4.420 nan 0.000 0.222 168 P C 1.280 178.507 177.300 -0.122 0.000 1.153 168 P CA 0.548 63.606 63.100 -0.071 0.000 0.798 168 P CB 0.241 31.800 31.700 -0.234 0.000 0.796 169 T N 0.926 115.271 114.554 -0.349 0.000 2.567 169 T HA -0.215 4.136 4.350 0.001 0.000 0.261 169 T C 1.070 175.446 174.700 -0.541 0.000 1.123 169 T CA 1.737 63.498 62.100 -0.564 0.000 1.166 169 T CB -1.192 67.109 68.868 -0.944 0.000 0.860 169 T HN 0.176 nan 8.240 nan 0.000 0.436 170 F N 0.459 120.387 119.950 -0.037 0.000 2.701 170 F HA 0.461 4.989 4.527 0.001 0.000 0.295 170 F C 1.382 177.164 175.800 -0.030 0.000 1.165 170 F CA -0.439 57.521 58.000 -0.067 0.000 1.399 170 F CB -0.132 38.821 39.000 -0.079 0.000 0.996 170 F HN 0.081 nan 8.300 nan 0.000 0.513 171 L N -0.640 120.663 121.223 0.133 0.000 2.777 171 L HA 0.204 4.545 4.340 0.001 0.000 0.172 171 L C 2.073 179.029 176.870 0.143 0.000 1.179 171 L CA 0.512 55.457 54.840 0.174 0.000 0.859 171 L CB -0.187 41.989 42.059 0.194 0.000 1.269 171 L HN -0.013 nan 8.230 nan 0.000 0.511 172 I N 0.812 121.467 120.570 0.142 0.000 2.290 172 I HA -0.327 3.843 4.170 0.001 0.000 0.253 172 I C 2.229 178.387 176.117 0.068 0.000 1.112 172 I CA 1.718 63.090 61.300 0.121 0.000 1.377 172 I CB -0.547 37.517 38.000 0.107 0.000 1.060 172 I HN 0.513 nan 8.210 nan 0.000 0.428 173 G N -0.558 108.246 108.800 0.007 0.000 2.421 173 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 173 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 173 G C 1.613 176.455 174.900 -0.097 0.000 1.143 173 G CA 0.786 45.870 45.100 -0.026 0.000 0.784 173 G HN 0.480 nan 8.290 nan 0.000 0.541 174 C N 1.111 120.284 119.300 -0.212 0.000 2.422 174 C HA 0.185 4.646 4.460 0.001 0.000 0.279 174 C C 3.430 178.409 174.990 -0.019 0.000 1.305 174 C CA 0.453 59.314 59.018 -0.261 0.000 1.757 174 C CB -1.086 26.104 27.740 -0.916 0.000 1.962 174 C HN 0.559 nan 8.230 nan 0.000 0.499 175 A N 2.493 125.341 122.820 0.047 0.000 1.835 175 A HA -0.109 4.212 4.320 0.001 0.000 0.215 175 A C 0.610 178.315 177.584 0.201 0.000 1.199 175 A CA 2.162 54.327 52.037 0.214 0.000 0.615 175 A CB -1.885 17.266 19.000 0.251 0.000 0.838 175 A HN 0.507 nan 8.150 nan 0.000 0.444 176 P HA -0.088 nan 4.420 nan 0.000 0.221 176 P C 1.732 179.132 177.300 0.167 0.000 1.150 176 P CA 1.158 64.349 63.100 0.152 0.000 0.800 176 P CB -0.367 31.404 31.700 0.117 0.000 0.787 177 C N 0.113 119.503 119.300 0.150 0.000 2.442 177 C HA -0.101 4.360 4.460 0.001 0.000 0.279 177 C C 2.684 177.923 174.990 0.415 0.000 1.237 177 C CA 1.371 60.509 59.018 0.200 0.000 1.722 177 C CB -1.982 25.766 27.740 0.014 0.000 2.056 177 C HN 0.183 nan 8.230 nan 0.000 0.469 178 N N 0.501 119.450 118.700 0.415 0.000 2.061 178 N HA -0.135 4.606 4.740 0.001 0.000 0.193 178 N C 1.656 177.365 175.510 0.332 0.000 1.030 178 N CA 1.828 55.092 53.050 0.357 0.000 0.856 178 N CB -0.752 37.844 38.487 0.180 0.000 1.023 178 N HN 0.427 nan 8.380 nan 0.000 0.424 179 V N 1.107 121.195 119.914 0.290 0.000 2.252 179 V HA -0.222 3.898 4.120 0.001 0.000 0.249 179 V C 2.280 178.506 176.094 0.221 0.000 1.056 179 V CA 1.475 63.923 62.300 0.246 0.000 1.022 179 V CB -0.465 31.487 31.823 0.214 0.000 0.641 179 V HN 0.240 nan 8.190 nan 0.000 0.445 180 I N 0.365 121.077 120.570 0.238 0.000 2.439 180 I HA -0.061 4.110 4.170 0.001 0.000 0.251 180 I C 2.308 178.566 176.117 0.234 0.000 1.139 180 I CA 1.451 62.877 61.300 0.210 0.000 1.438 180 I CB -0.589 37.538 38.000 0.211 0.000 1.085 180 I HN 0.166 nan 8.210 nan 0.000 0.427 181 A N -0.371 122.711 122.820 0.436 0.000 1.972 181 A HA -0.260 4.061 4.320 0.001 0.000 0.219 181 A C 2.061 179.796 177.584 0.253 0.000 1.169 181 A CA 2.126 54.432 52.037 0.448 0.000 0.635 181 A CB -0.884 18.587 19.000 0.785 0.000 0.810 181 A HN 0.534 nan 8.150 nan 0.000 0.446 182 D N -0.278 120.261 120.400 0.232 0.000 2.110 182 D HA -0.059 4.582 4.640 0.001 0.000 0.202 182 D C 1.734 178.098 176.300 0.107 0.000 0.975 182 D CA 1.190 55.306 54.000 0.193 0.000 0.839 182 D CB -0.223 40.714 40.800 0.229 0.000 0.996 182 D HN 0.419 nan 8.370 nan 0.000 0.464 183 I N 0.086 120.691 120.570 0.058 0.000 2.185 183 I HA -0.263 3.908 4.170 0.001 0.000 0.246 183 I C 2.013 177.961 176.117 -0.283 0.000 1.088 183 I CA 0.579 61.819 61.300 -0.099 0.000 1.347 183 I CB -0.189 37.754 38.000 -0.096 0.000 1.041 183 I HN 0.170 nan 8.210 nan 0.000 0.415 184 L N -0.759 120.273 121.223 -0.318 0.000 2.068 184 L HA -0.042 4.299 4.340 0.001 0.000 0.204 184 L C 1.312 177.815 176.870 -0.613 0.000 1.076 184 L CA 1.991 56.442 54.840 -0.650 0.000 0.753 184 L CB -0.512 40.875 42.059 -1.121 0.000 0.910 184 L HN 0.158 nan 8.230 nan 0.000 0.439 185 F N -0.901 119.030 119.950 -0.032 0.000 2.817 185 F HA 0.235 4.763 4.527 0.001 0.000 0.319 185 F C 0.848 176.732 175.800 0.140 0.000 1.136 185 F CA -0.814 57.221 58.000 0.058 0.000 1.177 185 F CB -0.519 38.511 39.000 0.051 0.000 1.088 185 F HN 0.012 nan 8.300 nan 0.000 0.520 186 R N 0.205 120.851 120.500 0.243 0.000 3.490 186 R HA -0.304 4.037 4.340 0.001 0.000 0.243 186 R C -0.153 176.249 176.300 0.171 0.000 1.017 186 R CA 0.939 57.157 56.100 0.198 0.000 0.680 186 R CB -2.008 28.395 30.300 0.172 0.000 1.056 186 R HN 0.384 nan 8.270 nan 0.000 0.484 187 K N 1.031 121.549 120.400 0.197 0.000 2.211 187 K HA 0.179 4.500 4.320 0.001 0.000 0.275 187 K C -0.857 175.726 176.600 -0.029 0.000 1.024 187 K CA -0.795 55.512 56.287 0.033 0.000 0.887 187 K CB 0.739 33.209 32.500 -0.050 0.000 1.084 187 K HN 0.307 nan 8.250 nan 0.000 0.463 188 H N 4.221 123.159 119.070 -0.219 0.000 2.472 188 H HA 0.342 4.899 4.556 0.001 0.000 0.338 188 H C -1.332 173.720 175.328 -0.459 0.000 1.133 188 H CA -0.453 55.459 56.048 -0.227 0.000 1.216 188 H CB 0.682 30.365 29.762 -0.133 0.000 1.497 188 H HN 0.455 nan 8.280 nan 0.000 0.500 189 F N 1.739 121.153 119.950 -0.894 0.000 2.532 189 F HA 0.129 4.657 4.527 0.001 0.000 0.321 189 F C 0.456 175.842 175.800 -0.689 0.000 1.089 189 F CA -0.778 56.709 58.000 -0.856 0.000 0.926 189 F CB 1.490 39.409 39.000 -1.802 0.000 1.168 189 F HN 0.549 nan 8.300 nan 0.000 0.459 190 D N 0.646 120.981 120.400 -0.107 0.000 2.341 190 D HA 0.063 4.704 4.640 0.001 0.000 0.245 190 D C 0.364 176.757 176.300 0.156 0.000 1.106 190 D CA 0.123 54.156 54.000 0.055 0.000 0.905 190 D CB 0.625 41.481 40.800 0.094 0.000 1.202 190 D HN 0.390 nan 8.370 nan 0.000 0.426 191 Y N 1.242 121.572 120.300 0.050 0.000 2.632 191 Y HA 0.056 4.607 4.550 0.001 0.000 0.301 191 Y C 0.811 176.824 175.900 0.188 0.000 1.172 191 Y CA 0.618 58.836 58.100 0.195 0.000 1.328 191 Y CB -0.471 38.092 38.460 0.173 0.000 1.016 191 Y HN 0.450 nan 8.280 nan 0.000 0.529 192 N N -1.230 117.633 118.700 0.271 0.000 2.143 192 N HA 0.010 4.751 4.740 0.001 0.000 0.222 192 N C -0.616 174.972 175.510 0.130 0.000 1.264 192 N CA -0.172 52.978 53.050 0.167 0.000 0.897 192 N CB 0.477 39.036 38.487 0.120 0.000 1.092 192 N HN 0.039 nan 8.380 nan 0.000 0.516 193 D N 1.357 121.857 120.400 0.166 0.000 2.401 193 D HA -0.009 4.632 4.640 0.001 0.000 0.254 193 D C 0.858 177.230 176.300 0.120 0.000 1.192 193 D CA 0.361 54.452 54.000 0.151 0.000 0.885 193 D CB 0.880 41.813 40.800 0.221 0.000 1.147 193 D HN 0.122 nan 8.370 nan 0.000 0.478 194 E N 2.505 122.740 120.200 0.058 0.000 2.118 194 E HA -0.221 4.129 4.350 0.001 0.000 0.195 194 E C 1.516 178.088 176.600 -0.045 0.000 0.992 194 E CA 0.849 57.240 56.400 -0.016 0.000 0.804 194 E CB 0.149 29.831 29.700 -0.031 0.000 0.741 194 E HN 0.393 nan 8.360 nan 0.000 0.458 195 K N 0.560 120.976 120.400 0.028 0.000 1.977 195 K HA -0.189 4.132 4.320 0.001 0.000 0.218 195 K C 1.908 178.418 176.600 -0.149 0.000 1.051 195 K CA 1.158 57.453 56.287 0.012 0.000 0.953 195 K CB -0.928 31.695 32.500 0.205 0.000 0.727 195 K HN 0.080 nan 8.250 nan 0.000 0.445 196 F N 2.048 121.749 119.950 -0.415 0.000 2.050 196 F HA -0.329 4.199 4.527 0.001 0.000 0.294 196 F C 2.288 177.759 175.800 -0.547 0.000 1.113 196 F CA 1.812 59.355 58.000 -0.760 0.000 1.225 196 F CB -0.786 37.718 39.000 -0.828 0.000 0.953 196 F HN 0.043 nan 8.300 nan 0.000 0.501 197 L N -0.593 120.420 121.223 -0.350 0.000 2.042 197 L HA -0.268 4.073 4.340 0.001 0.000 0.210 197 L C 2.578 179.125 176.870 -0.539 0.000 1.076 197 L CA 1.919 56.475 54.840 -0.474 0.000 0.749 197 L CB -0.654 41.212 42.059 -0.322 0.000 0.893 197 L HN 0.155 nan 8.230 nan 0.000 0.432 198 R N 0.060 120.309 120.500 -0.419 0.000 2.115 198 R HA -0.145 4.196 4.340 0.001 0.000 0.230 198 R C 2.020 178.070 176.300 -0.418 0.000 1.111 198 R CA 1.217 57.094 56.100 -0.371 0.000 0.976 198 R CB -0.312 29.822 30.300 -0.277 0.000 0.870 198 R HN 0.108 nan 8.270 nan 0.000 0.445 199 L N 0.008 120.873 121.223 -0.597 0.000 2.093 199 L HA 0.019 4.360 4.340 0.001 0.000 0.208 199 L C 2.153 178.223 176.870 -1.332 0.000 1.085 199 L CA 1.760 56.061 54.840 -0.898 0.000 0.755 199 L CB -0.621 40.886 42.059 -0.921 0.000 0.904 199 L HN 0.298 nan 8.230 nan 0.000 0.435 200 M N -2.770 116.232 119.600 -0.996 0.000 2.132 200 M HA -0.253 4.228 4.480 0.001 0.000 0.263 200 M C 2.274 178.408 176.300 -0.277 0.000 1.065 200 M CA 1.538 56.445 55.300 -0.655 0.000 1.122 200 M CB -0.501 31.834 32.600 -0.442 0.000 1.365 200 M HN 0.172 nan 8.290 nan 0.000 0.411 201 Y N 1.231 121.196 120.300 -0.557 0.000 2.151 201 Y HA -0.282 4.268 4.550 0.001 0.000 0.284 201 Y C 1.862 177.665 175.900 -0.162 0.000 1.166 201 Y CA 1.776 59.648 58.100 -0.379 0.000 1.163 201 Y CB -0.160 38.008 38.460 -0.487 0.000 0.974 201 Y HN 0.102 nan 8.280 nan 0.000 0.511 202 L N -1.585 119.577 121.223 -0.102 0.000 2.005 202 L HA -0.211 4.130 4.340 0.001 0.000 0.207 202 L C 2.297 179.187 176.870 0.033 0.000 1.072 202 L CA 0.991 55.797 54.840 -0.057 0.000 0.744 202 L CB -0.803 41.213 42.059 -0.072 0.000 0.895 202 L HN 0.162 nan 8.230 nan 0.000 0.433 203 F N 0.571 120.472 119.950 -0.081 0.000 2.087 203 F HA -0.300 4.228 4.527 0.001 0.000 0.299 203 F C 2.431 178.233 175.800 0.002 0.000 1.100 203 F CA 1.734 59.696 58.000 -0.064 0.000 1.226 203 F CB -1.539 37.427 39.000 -0.057 0.000 0.983 203 F HN 0.261 nan 8.300 nan 0.000 0.479 204 N N 0.070 118.893 118.700 0.206 0.000 2.062 204 N HA -0.211 4.529 4.740 0.001 0.000 0.191 204 N C 1.922 177.466 175.510 0.056 0.000 1.042 204 N CA 1.416 54.557 53.050 0.152 0.000 0.845 204 N CB -0.340 38.233 38.487 0.144 0.000 1.024 204 N HN 0.359 nan 8.380 nan 0.000 0.424 205 E N -0.357 119.758 120.200 -0.141 0.000 2.130 205 E HA -0.258 4.093 4.350 0.001 0.000 0.196 205 E C 1.288 177.872 176.600 -0.028 0.000 0.998 205 E CA 1.275 57.563 56.400 -0.186 0.000 0.806 205 E CB -0.070 29.394 29.700 -0.393 0.000 0.738 205 E HN 0.408 nan 8.360 nan 0.000 0.459 206 N N -0.245 118.450 118.700 -0.008 0.000 2.171 206 N HA -0.117 4.623 4.740 0.001 0.000 0.184 206 N C 1.402 176.963 175.510 0.085 0.000 1.021 206 N CA 0.689 53.721 53.050 -0.030 0.000 0.854 206 N CB -0.459 37.960 38.487 -0.112 0.000 0.994 206 N HN 0.177 nan 8.380 nan 0.000 0.426 207 F N 1.568 121.509 119.950 -0.015 0.000 2.102 207 F HA -0.162 4.366 4.527 0.001 0.000 0.298 207 F C 2.447 178.276 175.800 0.048 0.000 1.105 207 F CA 1.434 59.467 58.000 0.054 0.000 1.239 207 F CB -1.172 37.893 39.000 0.109 0.000 0.991 207 F HN 0.211 nan 8.300 nan 0.000 0.474 208 H N -0.021 119.035 119.070 -0.023 0.000 2.267 208 H HA -0.226 4.331 4.556 0.001 0.000 0.291 208 H C 2.130 177.336 175.328 -0.204 0.000 1.094 208 H CA 2.911 58.861 56.048 -0.163 0.000 1.227 208 H CB -0.542 29.135 29.762 -0.142 0.000 1.351 208 H HN 0.328 nan 8.280 nan 0.000 0.483 209 L N -0.231 120.925 121.223 -0.111 0.000 2.418 209 L HA -0.002 4.339 4.340 0.001 0.000 0.218 209 L C 1.927 178.722 176.870 -0.126 0.000 1.125 209 L CA 0.175 54.922 54.840 -0.155 0.000 0.835 209 L CB 0.015 42.044 42.059 -0.051 0.000 0.953 209 L HN 0.298 nan 8.230 nan 0.000 0.454 210 L N -1.289 119.883 121.223 -0.084 0.000 2.552 210 L HA -0.014 4.327 4.340 0.001 0.000 0.227 210 L C 1.632 178.529 176.870 0.045 0.000 1.146 210 L CA 0.431 55.244 54.840 -0.045 0.000 0.858 210 L CB -0.132 41.828 42.059 -0.164 0.000 0.969 210 L HN 0.087 nan 8.230 nan 0.000 0.451 211 S N -1.443 114.219 115.700 -0.064 0.000 2.568 211 S HA 0.084 4.555 4.470 0.001 0.000 0.232 211 S C 0.707 175.217 174.600 -0.150 0.000 0.975 211 S CA -0.228 57.923 58.200 -0.081 0.000 0.949 211 S CB 0.106 63.207 63.200 -0.166 0.000 0.829 211 S HN 0.468 nan 8.310 nan 0.000 0.479 212 T N -0.245 114.198 114.554 -0.184 0.000 2.929 212 T HA 0.400 4.750 4.350 0.001 0.000 0.284 212 T C -2.216 172.483 174.700 -0.001 0.000 1.014 212 T CA -2.045 59.962 62.100 -0.155 0.000 1.051 212 T CB 1.346 70.069 68.868 -0.242 0.000 1.028 212 T HN -0.243 nan 8.240 nan 0.000 0.485 213 P HA -0.172 nan 4.420 nan 0.000 0.217 213 P C 1.304 178.667 177.300 0.105 0.000 1.158 213 P CA 1.238 64.376 63.100 0.064 0.000 0.887 213 P CB -0.111 31.638 31.700 0.082 0.000 0.792 214 W N 0.087 121.377 121.300 -0.017 0.000 2.388 214 W HA -0.112 4.549 4.660 0.002 0.000 0.294 214 W C 1.671 178.222 176.519 0.054 0.000 1.212 214 W CA 0.818 58.171 57.345 0.013 0.000 1.271 214 W CB -0.784 28.679 29.460 0.005 0.000 1.126 214 W HN -0.137 nan 8.180 nan 0.000 0.535 215 L N 1.138 122.430 121.223 0.114 0.000 2.141 215 L HA -0.247 4.094 4.340 0.001 0.000 0.209 215 L C 2.910 179.790 176.870 0.018 0.000 1.094 215 L CA 1.394 56.269 54.840 0.057 0.000 0.763 215 L CB -0.876 41.224 42.059 0.067 0.000 0.908 215 L HN -0.077 nan 8.230 nan 0.000 0.437 216 Q N -0.816 118.987 119.800 0.005 0.000 2.050 216 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 216 Q C 2.353 178.335 176.000 -0.030 0.000 0.980 216 Q CA 1.466 57.270 55.803 0.003 0.000 0.840 216 Q CB -0.556 28.183 28.738 0.000 0.000 0.898 216 Q HN 0.378 nan 8.270 nan 0.000 0.424 217 L N -0.042 121.123 121.223 -0.096 0.000 2.046 217 L HA -0.195 4.146 4.340 0.001 0.000 0.208 217 L C 2.362 179.145 176.870 -0.144 0.000 1.077 217 L CA 1.654 56.424 54.840 -0.117 0.000 0.747 217 L CB -0.750 41.122 42.059 -0.311 0.000 0.896 217 L HN 0.210 nan 8.230 nan 0.000 0.432 218 Y N 0.064 120.098 120.300 -0.443 0.000 2.145 218 Y HA -0.260 4.290 4.550 0.001 0.000 0.286 218 Y C 2.390 178.193 175.900 -0.163 0.000 1.145 218 Y CA 2.022 59.888 58.100 -0.391 0.000 1.148 218 Y CB -0.306 37.865 38.460 -0.482 0.000 0.981 218 Y HN 0.294 nan 8.280 nan 0.000 0.507 219 N N 0.686 119.273 118.700 -0.189 0.000 2.272 219 N HA -0.200 4.541 4.740 0.001 0.000 0.185 219 N C 0.872 176.235 175.510 -0.246 0.000 1.014 219 N CA 1.472 54.395 53.050 -0.213 0.000 0.870 219 N CB -0.336 38.151 38.487 -0.001 0.000 0.975 219 N HN 0.632 nan 8.380 nan 0.000 0.433 220 N N -0.597 117.983 118.700 -0.200 0.000 2.356 220 N HA 0.046 4.787 4.740 0.001 0.000 0.178 220 N C -0.308 174.891 175.510 -0.520 0.000 1.075 220 N CA 0.253 53.120 53.050 -0.306 0.000 0.889 220 N CB 0.363 38.691 38.487 -0.264 0.000 0.999 220 N HN 0.105 nan 8.380 nan 0.000 0.464 221 F N 0.626 120.452 119.950 -0.207 0.000 2.627 221 F HA 0.370 4.898 4.527 0.002 0.000 0.329 221 F C -1.784 173.886 175.800 -0.218 0.000 1.378 221 F CA -1.815 56.121 58.000 -0.108 0.000 1.134 221 F CB 1.450 40.482 39.000 0.053 0.000 1.229 221 F HN -0.116 nan 8.300 nan 0.000 0.537 222 P HA -0.170 nan 4.420 nan 0.000 0.215 222 P C 1.835 179.079 177.300 -0.093 0.000 1.157 222 P CA 1.743 64.582 63.100 -0.435 0.000 0.863 222 P CB 0.045 31.477 31.700 -0.447 0.000 0.787 223 S N -1.153 114.465 115.700 -0.137 0.000 2.383 223 S HA -0.179 4.292 4.470 0.001 0.000 0.229 223 S C 1.794 176.419 174.600 0.041 0.000 1.030 223 S CA 1.210 59.354 58.200 -0.093 0.000 1.002 223 S CB -1.817 61.227 63.200 -0.261 0.000 0.829 223 S HN -0.062 nan 8.310 nan 0.000 0.467 224 F N 0.742 120.764 119.950 0.119 0.000 2.407 224 F HA 0.275 4.803 4.527 0.002 0.000 0.299 224 F C 1.616 177.492 175.800 0.126 0.000 1.097 224 F CA 0.230 58.301 58.000 0.117 0.000 1.422 224 F CB -0.270 38.791 39.000 0.101 0.000 1.067 224 F HN 0.221 nan 8.300 nan 0.000 0.539 225 L N -2.828 118.578 121.223 0.305 0.000 2.902 225 L HA 0.127 4.468 4.340 0.001 0.000 0.254 225 L C 1.901 178.860 176.870 0.149 0.000 1.115 225 L CA 0.352 55.312 54.840 0.200 0.000 0.947 225 L CB -1.120 40.953 42.059 0.022 0.000 1.369 225 L HN 0.031 nan 8.230 nan 0.000 0.538 226 H N -0.315 118.840 119.070 0.142 0.000 2.357 226 H HA -0.231 4.326 4.556 0.002 0.000 0.296 226 H C 0.978 176.259 175.328 -0.078 0.000 1.108 226 H CA 2.337 58.393 56.048 0.014 0.000 1.273 226 H CB 0.053 29.744 29.762 -0.118 0.000 1.367 226 H HN 0.352 nan 8.280 nan 0.000 0.498 227 Y N -0.193 120.309 120.300 0.336 0.000 2.532 227 Y HA 0.231 4.782 4.550 0.001 0.000 0.283 227 Y C -0.025 175.994 175.900 0.199 0.000 1.181 227 Y CA -0.468 57.784 58.100 0.252 0.000 1.256 227 Y CB 0.231 38.821 38.460 0.215 0.000 1.112 227 Y HN 0.051 nan 8.280 nan 0.000 0.521 228 L N 0.425 121.849 121.223 0.335 0.000 2.365 228 L HA 0.494 4.835 4.340 0.001 0.000 0.267 228 L C -2.170 174.840 176.870 0.233 0.000 1.033 228 L CA -2.509 52.490 54.840 0.264 0.000 0.802 228 L CB 0.479 42.703 42.059 0.276 0.000 1.267 228 L HN -0.161 nan 8.230 nan 0.000 0.457 229 P HA 0.273 nan 4.420 nan 0.000 0.271 229 P C -0.181 177.059 177.300 -0.101 0.000 1.238 229 P CA 0.103 63.171 63.100 -0.054 0.000 0.794 229 P CB 0.467 32.111 31.700 -0.093 0.000 0.959 230 G N -1.109 107.491 108.800 -0.335 0.000 2.334 230 G HA2 0.033 3.994 3.960 0.001 0.000 0.566 230 G HA3 0.033 3.994 3.960 0.001 0.000 0.566 230 G C 0.670 175.279 174.900 -0.484 0.000 1.413 230 G CA -0.030 44.793 45.100 -0.462 0.000 0.993 230 G HN 0.321 nan 8.290 nan 0.000 0.642 231 S N -0.082 115.416 115.700 -0.338 0.000 2.545 231 S HA -0.388 4.083 4.470 0.001 0.000 0.311 231 S C 2.197 176.709 174.600 -0.147 0.000 1.239 231 S CA 3.249 61.371 58.200 -0.131 0.000 1.200 231 S CB -0.612 62.667 63.200 0.131 0.000 1.217 231 S HN 1.214 nan 8.310 nan 0.000 0.441 232 H N 0.913 119.939 119.070 -0.072 0.000 2.352 232 H HA -0.050 4.507 4.556 0.001 0.000 0.299 232 H C 2.160 177.258 175.328 -0.383 0.000 1.097 232 H CA 1.689 57.510 56.048 -0.378 0.000 1.311 232 H CB -0.836 28.366 29.762 -0.933 0.000 1.377 232 H HN 0.450 nan 8.280 nan 0.000 0.504 233 R N 0.654 120.642 120.500 -0.852 0.000 2.103 233 R HA -0.140 4.200 4.340 0.001 0.000 0.242 233 R C 2.517 178.623 176.300 -0.323 0.000 1.142 233 R CA 1.895 57.662 56.100 -0.555 0.000 0.960 233 R CB -0.123 29.862 30.300 -0.524 0.000 0.858 233 R HN 0.235 nan 8.270 nan 0.000 0.439 234 K N 0.490 120.720 120.400 -0.282 0.000 2.062 234 K HA -0.047 4.274 4.320 0.001 0.000 0.205 234 K C 1.892 178.388 176.600 -0.173 0.000 1.051 234 K CA 0.889 57.065 56.287 -0.185 0.000 0.941 234 K CB -0.117 32.293 32.500 -0.151 0.000 0.719 234 K HN -0.070 nan 8.250 nan 0.000 0.440 235 V N 1.035 120.828 119.914 -0.202 0.000 2.332 235 V HA -0.251 3.870 4.120 0.001 0.000 0.248 235 V C 2.154 178.084 176.094 -0.273 0.000 1.055 235 V CA 1.881 64.040 62.300 -0.235 0.000 1.038 235 V CB -0.401 31.267 31.823 -0.258 0.000 0.651 235 V HN 0.287 nan 8.190 nan 0.000 0.450 236 I N -0.667 119.755 120.570 -0.247 0.000 2.315 236 I HA -0.219 3.952 4.170 0.001 0.000 0.248 236 I C 2.515 178.553 176.117 -0.133 0.000 1.117 236 I CA 1.461 62.646 61.300 -0.191 0.000 1.404 236 I CB -0.268 37.673 38.000 -0.099 0.000 1.071 236 I HN 0.194 nan 8.210 nan 0.000 0.419 237 K N 0.700 121.027 120.400 -0.121 0.000 2.057 237 K HA -0.129 4.192 4.320 0.001 0.000 0.206 237 K C 1.894 178.458 176.600 -0.059 0.000 1.050 237 K CA 1.253 57.495 56.287 -0.075 0.000 0.935 237 K CB 0.026 32.480 32.500 -0.077 0.000 0.715 237 K HN 0.212 nan 8.250 nan 0.000 0.439 238 N N -0.040 118.611 118.700 -0.082 0.000 2.188 238 N HA -0.119 4.622 4.740 0.001 0.000 0.184 238 N C 1.660 177.148 175.510 -0.037 0.000 1.018 238 N CA 0.968 53.986 53.050 -0.053 0.000 0.858 238 N CB -0.254 38.191 38.487 -0.070 0.000 0.989 238 N HN -0.044 nan 8.380 nan 0.000 0.426 239 V N 1.549 121.396 119.914 -0.112 0.000 2.332 239 V HA -0.215 3.905 4.120 0.001 0.000 0.248 239 V C 2.401 178.530 176.094 0.057 0.000 1.055 239 V CA 1.872 64.130 62.300 -0.070 0.000 1.038 239 V CB -0.995 30.668 31.823 -0.266 0.000 0.651 239 V HN 0.298 nan 8.190 nan 0.000 0.450 240 A N -0.618 122.207 122.820 0.008 0.000 1.898 240 A HA -0.252 4.068 4.320 0.001 0.000 0.216 240 A C 2.308 179.941 177.584 0.083 0.000 1.181 240 A CA 1.901 53.961 52.037 0.037 0.000 0.620 240 A CB -0.479 18.527 19.000 0.010 0.000 0.819 240 A HN 0.605 nan 8.150 nan 0.000 0.442 241 E N -0.180 120.065 120.200 0.075 0.000 2.072 241 E HA -0.117 4.234 4.350 0.001 0.000 0.191 241 E C 1.894 178.599 176.600 0.175 0.000 0.985 241 E CA 1.313 57.772 56.400 0.098 0.000 0.801 241 E CB -0.089 29.642 29.700 0.052 0.000 0.750 241 E HN 0.335 nan 8.360 nan 0.000 0.452 242 V N 1.521 121.557 119.914 0.204 0.000 2.343 242 V HA -0.260 3.860 4.120 0.001 0.000 0.247 242 V C 2.483 178.814 176.094 0.395 0.000 1.051 242 V CA 1.965 64.471 62.300 0.344 0.000 1.036 242 V CB -0.498 31.587 31.823 0.436 0.000 0.654 242 V HN 0.236 nan 8.190 nan 0.000 0.451 243 K N 0.043 120.620 120.400 0.295 0.000 2.025 243 K HA -0.221 4.100 4.320 0.001 0.000 0.207 243 K C 2.360 179.073 176.600 0.188 0.000 1.049 243 K CA 1.550 57.975 56.287 0.231 0.000 0.933 243 K CB -0.244 32.340 32.500 0.141 0.000 0.714 243 K HN 0.548 nan 8.250 nan 0.000 0.438 244 E N 0.371 120.667 120.200 0.161 0.000 2.097 244 E HA -0.267 4.084 4.350 0.001 0.000 0.196 244 E C 1.838 178.518 176.600 0.133 0.000 1.000 244 E CA 1.464 57.937 56.400 0.121 0.000 0.804 244 E CB -0.507 29.254 29.700 0.101 0.000 0.740 244 E HN 0.437 nan 8.360 nan 0.000 0.454 245 Y N 1.098 121.464 120.300 0.109 0.000 2.114 245 Y HA -0.188 4.363 4.550 0.001 0.000 0.284 245 Y C 2.476 178.429 175.900 0.089 0.000 1.143 245 Y CA 2.029 60.194 58.100 0.109 0.000 1.135 245 Y CB -0.252 38.311 38.460 0.172 0.000 0.980 245 Y HN -0.096 nan 8.280 nan 0.000 0.499 246 V N -0.884 119.215 119.914 0.309 0.000 2.548 246 V HA -0.230 3.891 4.120 0.001 0.000 0.249 246 V C 2.562 178.701 176.094 0.074 0.000 1.055 246 V CA 1.783 64.232 62.300 0.249 0.000 1.065 246 V CB -0.703 31.381 31.823 0.434 0.000 0.681 246 V HN 0.502 nan 8.190 nan 0.000 0.462 247 S N -0.228 115.512 115.700 0.066 0.000 2.359 247 S HA -0.228 4.243 4.470 0.001 0.000 0.224 247 S C 2.034 176.606 174.600 -0.047 0.000 1.035 247 S CA 1.643 59.852 58.200 0.016 0.000 1.018 247 S CB -0.222 62.997 63.200 0.032 0.000 0.876 247 S HN 0.590 nan 8.310 nan 0.000 0.448 248 E N 0.940 121.074 120.200 -0.111 0.000 2.150 248 E HA -0.017 4.333 4.350 0.001 0.000 0.193 248 E C 2.339 178.824 176.600 -0.193 0.000 0.985 248 E CA 0.594 56.903 56.400 -0.151 0.000 0.814 248 E CB -0.277 29.310 29.700 -0.188 0.000 0.752 248 E HN 0.356 nan 8.360 nan 0.000 0.466 249 R N 0.274 120.585 120.500 -0.314 0.000 2.092 249 R HA -0.035 4.306 4.340 0.001 0.000 0.231 249 R C 2.393 178.691 176.300 -0.004 0.000 1.119 249 R CA 0.533 56.446 56.100 -0.312 0.000 0.970 249 R CB -0.963 28.871 30.300 -0.776 0.000 0.864 249 R HN 0.111 nan 8.270 nan 0.000 0.440 250 V N 1.359 121.274 119.914 0.002 0.000 2.453 250 V HA -0.183 3.938 4.120 0.001 0.000 0.247 250 V C 2.190 178.334 176.094 0.084 0.000 1.048 250 V CA 1.511 63.845 62.300 0.057 0.000 1.049 250 V CB -0.318 31.524 31.823 0.032 0.000 0.672 250 V HN 0.287 nan 8.190 nan 0.000 0.457 251 K N 0.257 120.679 120.400 0.037 0.000 2.002 251 K HA -0.197 4.124 4.320 0.001 0.000 0.209 251 K C 2.132 178.789 176.600 0.094 0.000 1.048 251 K CA 1.834 58.148 56.287 0.045 0.000 0.930 251 K CB -0.290 32.215 32.500 0.007 0.000 0.714 251 K HN 0.548 nan 8.250 nan 0.000 0.438 252 E N 0.258 120.489 120.200 0.051 0.000 2.086 252 E HA -0.267 4.083 4.350 0.001 0.000 0.200 252 E C 2.053 178.674 176.600 0.034 0.000 1.012 252 E CA 1.756 58.166 56.400 0.017 0.000 0.812 252 E CB -0.363 29.307 29.700 -0.050 0.000 0.743 252 E HN 0.403 nan 8.360 nan 0.000 0.453 253 H N -0.793 118.295 119.070 0.029 0.000 2.353 253 H HA -0.156 4.401 4.556 0.001 0.000 0.298 253 H C 2.071 177.453 175.328 0.090 0.000 1.103 253 H CA 1.987 58.071 56.048 0.060 0.000 1.293 253 H CB -0.236 29.576 29.762 0.084 0.000 1.372 253 H HN 0.229 nan 8.280 nan 0.000 0.501 254 H N 0.595 119.730 119.070 0.108 0.000 2.274 254 H HA -0.173 4.383 4.556 0.001 0.000 0.296 254 H C 2.422 177.762 175.328 0.019 0.000 1.061 254 H CA 2.152 58.230 56.048 0.049 0.000 1.226 254 H CB -0.408 29.375 29.762 0.035 0.000 1.370 254 H HN 0.410 nan 8.280 nan 0.000 0.507 255 Q N -0.248 119.597 119.800 0.075 0.000 2.344 255 Q HA -0.179 4.161 4.340 0.001 0.000 0.212 255 Q C 1.373 177.348 176.000 -0.042 0.000 0.991 255 Q CA 1.873 57.669 55.803 -0.012 0.000 0.897 255 Q CB -0.248 28.506 28.738 0.026 0.000 0.915 255 Q HN 0.393 nan 8.270 nan 0.000 0.438 256 S N -0.836 114.845 115.700 -0.031 0.000 2.730 256 S HA 0.184 4.655 4.470 0.001 0.000 0.244 256 S C 0.361 174.937 174.600 -0.041 0.000 1.022 256 S CA -0.680 57.490 58.200 -0.050 0.000 1.014 256 S CB 0.171 63.324 63.200 -0.079 0.000 0.963 256 S HN 0.338 nan 8.310 nan 0.000 0.540 257 L N 2.090 123.295 121.223 -0.030 0.000 2.348 257 L HA 0.465 4.806 4.340 0.001 0.000 0.200 257 L C -0.255 176.604 176.870 -0.018 0.000 1.154 257 L CA 1.256 56.091 54.840 -0.007 0.000 0.856 257 L CB 0.222 42.266 42.059 -0.025 0.000 1.297 257 L HN 0.354 nan 8.230 nan 0.000 0.550 258 D N -1.976 118.420 120.400 -0.006 0.000 2.885 258 D HA 0.110 4.751 4.640 0.001 0.000 0.146 258 D C -2.273 174.031 176.300 0.008 0.000 1.085 258 D CA -0.508 53.490 54.000 -0.004 0.000 1.587 258 D CB 0.305 41.107 40.800 0.003 0.000 1.317 258 D HN 0.162 nan 8.370 nan 0.000 0.759 259 P HA -0.085 nan 4.420 nan 0.000 0.216 259 P C 0.906 178.215 177.300 0.015 0.000 1.150 259 P CA 0.778 63.880 63.100 0.004 0.000 0.843 259 P CB 0.212 31.905 31.700 -0.011 0.000 0.787 260 N N -1.634 117.072 118.700 0.010 0.000 2.680 260 N HA -0.070 4.671 4.740 0.001 0.000 0.197 260 N C -0.026 175.497 175.510 0.021 0.000 1.288 260 N CA 0.601 53.659 53.050 0.014 0.000 0.924 260 N CB -0.813 37.678 38.487 0.007 0.000 1.025 260 N HN 0.141 nan 8.380 nan 0.000 0.447 261 C N 0.246 119.566 119.300 0.033 0.000 2.706 261 C HA 0.132 4.592 4.460 0.001 0.000 0.265 261 C C -2.633 172.397 174.990 0.066 0.000 1.413 261 C CA -1.141 57.901 59.018 0.040 0.000 0.938 261 C CB -0.302 27.455 27.740 0.027 0.000 1.889 261 C HN 0.085 nan 8.230 nan 0.000 0.702 262 P HA 0.237 nan 4.420 nan 0.000 0.266 262 P C 0.463 177.860 177.300 0.162 0.000 1.215 262 P CA 0.455 63.635 63.100 0.133 0.000 0.763 262 P CB 0.425 32.220 31.700 0.159 0.000 0.806 263 R N 2.026 122.628 120.500 0.171 0.000 2.313 263 R HA 0.096 4.437 4.340 0.001 0.000 0.199 263 R C 0.032 176.483 176.300 0.252 0.000 0.958 263 R CA 0.453 56.664 56.100 0.185 0.000 1.047 263 R CB -0.283 30.108 30.300 0.152 0.000 0.955 263 R HN 0.685 nan 8.270 nan 0.000 0.481 264 D N -3.767 116.786 120.400 0.255 0.000 2.943 264 D HA -0.136 4.505 4.640 0.001 0.000 0.331 264 D C 0.015 176.241 176.300 -0.123 0.000 1.375 264 D CA -0.756 53.285 54.000 0.069 0.000 0.746 264 D CB -0.150 40.673 40.800 0.039 0.000 1.322 264 D HN -0.127 nan 8.370 nan 0.000 0.454 265 L N -0.381 120.603 121.223 -0.398 0.000 2.093 265 L HA -0.031 4.310 4.340 0.001 0.000 0.208 265 L C 1.803 178.591 176.870 -0.137 0.000 1.085 265 L CA 2.129 56.781 54.840 -0.314 0.000 0.755 265 L CB -0.519 41.304 42.059 -0.394 0.000 0.904 265 L HN 0.659 nan 8.230 nan 0.000 0.435 266 T N -0.563 113.878 114.554 -0.187 0.000 2.684 266 T HA -0.213 4.138 4.350 0.001 0.000 0.267 266 T C 1.448 176.122 174.700 -0.044 0.000 1.036 266 T CA 1.622 63.623 62.100 -0.166 0.000 1.148 266 T CB -0.384 68.245 68.868 -0.398 0.000 0.863 266 T HN 0.395 nan 8.240 nan 0.000 0.436 267 D N 0.591 121.012 120.400 0.035 0.000 2.092 267 D HA -0.091 4.549 4.640 0.001 0.000 0.193 267 D C 2.392 178.745 176.300 0.088 0.000 0.994 267 D CA 0.869 54.938 54.000 0.116 0.000 0.828 267 D CB -0.695 40.205 40.800 0.167 0.000 0.963 267 D HN 0.348 nan 8.370 nan 0.000 0.450 268 C N 0.412 119.777 119.300 0.108 0.000 2.396 268 C HA -0.147 4.314 4.460 0.001 0.000 0.277 268 C C 2.908 178.004 174.990 0.176 0.000 1.231 268 C CA 0.416 59.545 59.018 0.186 0.000 1.775 268 C CB -1.122 26.751 27.740 0.223 0.000 2.036 268 C HN 0.357 nan 8.230 nan 0.000 0.484 269 L N -0.422 120.867 121.223 0.109 0.000 2.068 269 L HA -0.079 4.262 4.340 0.001 0.000 0.204 269 L C 2.527 179.241 176.870 -0.260 0.000 1.076 269 L CA 1.103 55.921 54.840 -0.037 0.000 0.753 269 L CB -0.632 41.503 42.059 0.127 0.000 0.910 269 L HN 0.326 nan 8.230 nan 0.000 0.439 270 L N -0.696 120.474 121.223 -0.089 0.000 1.997 270 L HA -0.284 4.057 4.340 0.001 0.000 0.216 270 L C 2.585 179.391 176.870 -0.108 0.000 1.074 270 L CA 1.282 56.088 54.840 -0.057 0.000 0.763 270 L CB -0.756 41.346 42.059 0.071 0.000 0.890 270 L HN 0.056 nan 8.230 nan 0.000 0.434 271 V N -0.257 119.609 119.914 -0.081 0.000 2.252 271 V HA -0.337 3.784 4.120 0.001 0.000 0.249 271 V C 2.525 178.493 176.094 -0.210 0.000 1.056 271 V CA 2.210 64.456 62.300 -0.091 0.000 1.022 271 V CB -0.430 31.386 31.823 -0.013 0.000 0.641 271 V HN 0.443 nan 8.190 nan 0.000 0.445 272 E N -0.611 119.367 120.200 -0.370 0.000 2.209 272 E HA -0.244 4.107 4.350 0.001 0.000 0.196 272 E C 2.062 178.246 176.600 -0.693 0.000 0.993 272 E CA 1.409 57.438 56.400 -0.617 0.000 0.819 272 E CB -0.288 28.770 29.700 -1.069 0.000 0.745 272 E HN 0.569 nan 8.360 nan 0.000 0.477 273 M N -0.373 118.823 119.600 -0.673 0.000 2.319 273 M HA -0.130 4.351 4.480 0.001 0.000 0.265 273 M C 1.778 177.959 176.300 -0.198 0.000 1.068 273 M CA 1.422 56.483 55.300 -0.398 0.000 1.118 273 M CB 0.141 32.595 32.600 -0.244 0.000 1.395 273 M HN -0.021 nan 8.290 nan 0.000 0.435 274 E N 0.860 120.954 120.200 -0.177 0.000 2.028 274 E HA -0.148 4.203 4.350 0.001 0.000 0.191 274 E C 1.542 178.026 176.600 -0.192 0.000 0.988 274 E CA 1.384 57.699 56.400 -0.141 0.000 0.799 274 E CB -0.044 29.596 29.700 -0.101 0.000 0.755 274 E HN 0.285 nan 8.360 nan 0.000 0.447 275 K N 0.244 120.543 120.400 -0.169 0.000 2.588 275 K HA -0.197 4.123 4.320 0.001 0.000 0.196 275 K C 0.186 176.695 176.600 -0.152 0.000 1.044 275 K CA 1.432 57.642 56.287 -0.129 0.000 0.934 275 K CB -0.223 32.225 32.500 -0.086 0.000 0.773 275 K HN 0.464 nan 8.250 nan 0.000 0.489 276 E N -0.959 119.105 120.200 -0.226 0.000 3.625 276 E HA 0.028 4.379 4.350 0.001 0.000 0.166 276 E C 0.041 176.546 176.600 -0.159 0.000 0.978 276 E CA -0.299 56.014 56.400 -0.146 0.000 1.429 276 E CB -0.018 29.689 29.700 0.011 0.000 1.100 276 E HN 0.092 nan 8.360 nan 0.000 0.428 277 K N 0.834 121.056 120.400 -0.297 0.000 2.504 277 K HA 0.048 4.369 4.320 0.001 0.000 0.199 277 K C 0.017 176.568 176.600 -0.081 0.000 1.028 277 K CA 0.110 56.309 56.287 -0.146 0.000 1.164 277 K CB -0.417 32.023 32.500 -0.100 0.000 0.877 277 K HN 0.301 nan 8.250 nan 0.000 0.508 278 H N -1.511 117.564 119.070 0.009 0.000 2.467 278 H HA 0.419 4.977 4.556 0.003 0.000 0.275 278 H C -0.866 174.467 175.328 0.010 0.000 1.131 278 H CA -1.216 54.837 56.048 0.008 0.000 0.989 278 H CB -0.129 29.636 29.762 0.005 0.000 1.696 278 H HN -0.022 nan 8.280 nan 0.000 0.574 279 S N -0.386 115.425 115.700 0.185 0.000 2.600 279 S HA 0.718 5.189 4.470 0.001 0.000 0.300 279 S C 0.736 175.379 174.600 0.070 0.000 1.087 279 S CA -0.318 57.954 58.200 0.120 0.000 0.965 279 S CB 1.983 65.255 63.200 0.121 0.000 1.089 279 S HN 0.509 nan 8.310 nan 0.000 0.496 280 A N 0.879 123.728 122.820 0.050 0.000 2.390 280 A HA 0.278 4.598 4.320 0.001 0.000 0.232 280 A C 0.414 178.017 177.584 0.031 0.000 1.233 280 A CA -0.167 51.891 52.037 0.035 0.000 0.907 280 A CB 0.065 19.081 19.000 0.026 0.000 0.967 280 A HN 0.692 nan 8.150 nan 0.000 0.512 281 E N 0.774 120.995 120.200 0.035 0.000 2.402 281 E HA 0.351 4.702 4.350 0.001 0.000 0.244 281 E C -1.232 175.389 176.600 0.035 0.000 0.945 281 E CA -0.527 55.890 56.400 0.029 0.000 0.774 281 E CB 0.582 30.296 29.700 0.022 0.000 1.296 281 E HN 0.274 nan 8.360 nan 0.000 0.414 282 R N 2.936 123.455 120.500 0.031 0.000 2.368 282 R HA 0.422 4.762 4.340 0.001 0.000 0.302 282 R C 1.048 177.353 176.300 0.009 0.000 1.002 282 R CA -0.266 55.857 56.100 0.039 0.000 0.929 282 R CB 1.363 31.690 30.300 0.044 0.000 1.073 282 R HN 0.546 nan 8.270 nan 0.000 0.464 283 L N 2.125 123.352 121.223 0.007 0.000 2.286 283 L HA 0.170 4.511 4.340 0.001 0.000 0.203 283 L C -0.091 176.633 176.870 -0.244 0.000 1.068 283 L CA 0.531 55.283 54.840 -0.146 0.000 0.811 283 L CB 0.166 42.094 42.059 -0.217 0.000 0.989 283 L HN 0.535 nan 8.230 nan 0.000 0.467 284 Y N 0.467 120.744 120.300 -0.038 0.000 2.328 284 Y HA 0.371 4.922 4.550 0.001 0.000 0.337 284 Y C 0.569 176.452 175.900 -0.029 0.000 0.966 284 Y CA -1.026 57.051 58.100 -0.038 0.000 1.136 284 Y CB 1.480 39.901 38.460 -0.064 0.000 1.170 284 Y HN -0.106 nan 8.280 nan 0.000 0.470 285 T N -0.248 114.368 114.554 0.104 0.000 2.940 285 T HA 0.257 4.608 4.350 0.001 0.000 0.288 285 T C 1.124 175.851 174.700 0.044 0.000 1.033 285 T CA -0.978 61.156 62.100 0.057 0.000 1.033 285 T CB 1.130 70.016 68.868 0.030 0.000 1.079 285 T HN 0.666 nan 8.240 nan 0.000 0.496 286 M N 0.908 120.506 119.600 -0.004 0.000 2.255 286 M HA -0.131 4.350 4.480 0.001 0.000 0.259 286 M C 1.396 177.694 176.300 -0.004 0.000 1.071 286 M CA 1.794 57.073 55.300 -0.036 0.000 1.074 286 M CB -1.152 31.397 32.600 -0.085 0.000 1.384 286 M HN 0.841 nan 8.290 nan 0.000 0.415 287 D N -0.521 119.885 120.400 0.009 0.000 2.197 287 D HA 0.013 4.653 4.640 0.001 0.000 0.212 287 D C 1.976 178.288 176.300 0.020 0.000 0.963 287 D CA 1.402 55.410 54.000 0.013 0.000 0.864 287 D CB -0.275 40.533 40.800 0.014 0.000 1.009 287 D HN 0.284 nan 8.370 nan 0.000 0.479 288 G N 0.952 109.768 108.800 0.027 0.000 2.503 288 G HA2 -0.272 3.689 3.960 0.001 0.000 0.221 288 G HA3 -0.272 3.689 3.960 0.001 0.000 0.221 288 G C 1.741 176.668 174.900 0.046 0.000 1.131 288 G CA 0.898 46.013 45.100 0.025 0.000 0.756 288 G HN 0.384 nan 8.290 nan 0.000 0.572 289 I N 1.239 121.853 120.570 0.073 0.000 2.353 289 I HA -0.126 4.045 4.170 0.001 0.000 0.248 289 I C 3.147 179.304 176.117 0.066 0.000 1.119 289 I CA 1.629 62.986 61.300 0.095 0.000 1.417 289 I CB -0.344 37.717 38.000 0.101 0.000 1.078 289 I HN 0.367 nan 8.210 nan 0.000 0.421 290 T N -1.740 112.844 114.554 0.050 0.000 2.985 290 T HA -0.020 4.331 4.350 0.001 0.000 0.266 290 T C 1.723 176.458 174.700 0.058 0.000 1.076 290 T CA 0.758 62.897 62.100 0.065 0.000 1.135 290 T CB -0.453 68.449 68.868 0.057 0.000 0.890 290 T HN 0.122 nan 8.240 nan 0.000 0.480 291 V N 1.721 121.639 119.914 0.008 0.000 2.488 291 V HA -0.073 4.048 4.120 0.001 0.000 0.246 291 V C 2.991 179.121 176.094 0.060 0.000 1.046 291 V CA 1.911 64.179 62.300 -0.054 0.000 1.053 291 V CB -1.128 30.634 31.823 -0.102 0.000 0.679 291 V HN 0.544 nan 8.190 nan 0.000 0.458 292 T N 0.304 114.896 114.554 0.062 0.000 2.708 292 T HA -0.157 4.194 4.350 0.001 0.000 0.266 292 T C 2.006 176.731 174.700 0.041 0.000 1.037 292 T CA 1.668 63.804 62.100 0.059 0.000 1.146 292 T CB -0.251 68.653 68.868 0.060 0.000 0.865 292 T HN 0.259 nan 8.240 nan 0.000 0.435 293 V N 1.678 121.619 119.914 0.044 0.000 2.343 293 V HA -0.167 3.954 4.120 0.001 0.000 0.247 293 V C 2.877 179.034 176.094 0.105 0.000 1.051 293 V CA 1.713 64.019 62.300 0.010 0.000 1.036 293 V CB -1.175 30.654 31.823 0.011 0.000 0.654 293 V HN 0.540 nan 8.190 nan 0.000 0.451 294 A N -0.264 122.689 122.820 0.221 0.000 1.873 294 A HA -0.243 4.078 4.320 0.001 0.000 0.215 294 A C 1.993 179.754 177.584 0.294 0.000 1.186 294 A CA 1.944 54.228 52.037 0.412 0.000 0.616 294 A CB -0.687 18.589 19.000 0.460 0.000 0.823 294 A HN 0.514 nan 8.150 nan 0.000 0.442 295 D N 0.187 120.683 120.400 0.161 0.000 2.133 295 D HA -0.169 4.472 4.640 0.001 0.000 0.192 295 D C 1.855 177.871 176.300 -0.473 0.000 1.001 295 D CA 1.395 55.257 54.000 -0.230 0.000 0.844 295 D CB -0.366 40.414 40.800 -0.035 0.000 0.944 295 D HN 0.465 nan 8.370 nan 0.000 0.447 296 L N -0.534 120.574 121.223 -0.192 0.000 2.156 296 L HA -0.105 4.236 4.340 0.001 0.000 0.208 296 L C 2.235 179.056 176.870 -0.082 0.000 1.095 296 L CA 0.249 54.992 54.840 -0.161 0.000 0.770 296 L CB -0.269 41.726 42.059 -0.107 0.000 0.914 296 L HN -0.025 nan 8.230 nan 0.000 0.439 297 F N 1.597 121.426 119.950 -0.202 0.000 2.014 297 F HA -0.256 4.271 4.527 0.001 0.000 0.295 297 F C 2.458 178.099 175.800 -0.265 0.000 1.145 297 F CA 1.582 59.535 58.000 -0.078 0.000 1.178 297 F CB -0.918 38.199 39.000 0.195 0.000 0.972 297 F HN 0.125 nan 8.300 nan 0.000 0.476 298 F N 0.311 119.980 119.950 -0.469 0.000 2.234 298 F HA 0.151 4.678 4.527 0.001 0.000 0.299 298 F C 2.028 177.462 175.800 -0.610 0.000 1.087 298 F CA 0.940 58.237 58.000 -1.171 0.000 1.340 298 F CB -1.712 36.606 39.000 -1.137 0.000 1.031 298 F HN -0.038 nan 8.300 nan 0.000 0.500 299 A N 1.259 123.620 122.820 -0.766 0.000 1.968 299 A HA 0.151 4.472 4.320 0.001 0.000 0.217 299 A C 2.470 179.921 177.584 -0.222 0.000 1.169 299 A CA 1.223 53.001 52.037 -0.431 0.000 0.638 299 A CB -1.666 17.027 19.000 -0.511 0.000 0.812 299 A HN 0.515 nan 8.150 nan 0.000 0.446 300 G N -1.089 107.597 108.800 -0.191 0.000 2.408 300 G HA2 -0.096 3.865 3.960 0.001 0.000 0.217 300 G HA3 -0.096 3.865 3.960 0.001 0.000 0.217 300 G C 1.536 176.418 174.900 -0.030 0.000 1.150 300 G CA 1.644 46.711 45.100 -0.055 0.000 0.776 300 G HN 0.431 nan 8.290 nan 0.000 0.542 301 T N 0.211 114.698 114.554 -0.112 0.000 2.770 301 T HA 0.010 4.361 4.350 0.001 0.000 0.258 301 T C 2.216 176.911 174.700 -0.008 0.000 1.039 301 T CA 1.423 63.496 62.100 -0.045 0.000 1.143 301 T CB -0.008 68.837 68.868 -0.038 0.000 0.866 301 T HN 0.287 nan 8.240 nan 0.000 0.428 302 E N 0.925 121.081 120.200 -0.073 0.000 2.122 302 E HA -0.049 4.301 4.350 0.001 0.000 0.190 302 E C 2.407 179.009 176.600 0.005 0.000 0.977 302 E CA 1.333 57.726 56.400 -0.011 0.000 0.820 302 E CB -0.460 29.192 29.700 -0.080 0.000 0.770 302 E HN 0.599 nan 8.360 nan 0.000 0.462 303 T N -2.323 112.205 114.554 -0.044 0.000 2.643 303 T HA -0.151 4.200 4.350 0.001 0.000 0.264 303 T C 1.995 176.744 174.700 0.081 0.000 1.045 303 T CA 2.006 64.107 62.100 0.002 0.000 1.155 303 T CB -1.101 67.748 68.868 -0.031 0.000 0.863 303 T HN 0.047 nan 8.240 nan 0.000 0.420 304 T N 1.743 116.349 114.554 0.086 0.000 2.708 304 T HA -0.109 4.242 4.350 0.001 0.000 0.266 304 T C 2.327 177.101 174.700 0.123 0.000 1.037 304 T CA 1.538 63.709 62.100 0.119 0.000 1.146 304 T CB -0.856 68.086 68.868 0.123 0.000 0.865 304 T HN 0.499 nan 8.240 nan 0.000 0.435 305 S N 0.681 116.444 115.700 0.106 0.000 2.369 305 S HA -0.216 4.255 4.470 0.001 0.000 0.225 305 S C 2.239 176.912 174.600 0.122 0.000 1.043 305 S CA 2.229 60.489 58.200 0.099 0.000 1.074 305 S CB -0.941 62.305 63.200 0.076 0.000 0.962 305 S HN 0.607 nan 8.310 nan 0.000 0.433 306 T N 1.362 116.014 114.554 0.164 0.000 2.708 306 T HA -0.096 4.255 4.350 0.001 0.000 0.266 306 T C 1.980 176.827 174.700 0.245 0.000 1.037 306 T CA 1.919 64.148 62.100 0.216 0.000 1.146 306 T CB -1.131 67.951 68.868 0.356 0.000 0.865 306 T HN 0.570 nan 8.240 nan 0.000 0.435 307 T N 2.742 117.430 114.554 0.224 0.000 2.635 307 T HA -0.042 4.309 4.350 0.001 0.000 0.267 307 T C 1.926 176.752 174.700 0.210 0.000 1.040 307 T CA 0.858 63.086 62.100 0.212 0.000 1.156 307 T CB -0.545 68.413 68.868 0.151 0.000 0.863 307 T HN 0.154 nan 8.240 nan 0.000 0.430 308 L N 0.491 121.819 121.223 0.176 0.000 2.046 308 L HA -0.111 4.230 4.340 0.001 0.000 0.208 308 L C 2.898 179.871 176.870 0.172 0.000 1.077 308 L CA 1.619 56.557 54.840 0.162 0.000 0.747 308 L CB -0.471 41.675 42.059 0.145 0.000 0.896 308 L HN 0.242 nan 8.230 nan 0.000 0.432 309 R N -1.124 119.477 120.500 0.169 0.000 2.083 309 R HA -0.264 4.077 4.340 0.001 0.000 0.237 309 R C 2.315 178.770 176.300 0.257 0.000 1.137 309 R CA 2.053 58.261 56.100 0.180 0.000 0.951 309 R CB -0.527 29.830 30.300 0.094 0.000 0.851 309 R HN 0.338 nan 8.270 nan 0.000 0.434 310 Y N -0.371 120.006 120.300 0.129 0.000 2.200 310 Y HA -0.103 4.448 4.550 0.001 0.000 0.290 310 Y C 2.284 178.202 175.900 0.030 0.000 1.137 310 Y CA 0.786 58.942 58.100 0.094 0.000 1.163 310 Y CB -0.252 38.279 38.460 0.119 0.000 0.988 310 Y HN 0.309 nan 8.280 nan 0.000 0.518 311 G N 0.282 109.226 108.800 0.240 0.000 2.505 311 G HA2 -0.308 3.652 3.960 0.001 0.000 0.220 311 G HA3 -0.308 3.652 3.960 0.001 0.000 0.220 311 G C 1.387 176.313 174.900 0.044 0.000 1.145 311 G CA 1.197 46.360 45.100 0.105 0.000 0.761 311 G HN 0.253 nan 8.290 nan 0.000 0.571 312 L N -0.204 121.072 121.223 0.088 0.000 2.093 312 L HA 0.092 4.432 4.340 0.001 0.000 0.208 312 L C 2.672 179.498 176.870 -0.073 0.000 1.085 312 L CA 0.996 55.869 54.840 0.055 0.000 0.755 312 L CB -1.022 41.118 42.059 0.136 0.000 0.904 312 L HN 0.244 nan 8.230 nan 0.000 0.435 313 L N -0.683 120.437 121.223 -0.171 0.000 2.017 313 L HA -0.163 4.178 4.340 0.001 0.000 0.208 313 L C 2.359 179.057 176.870 -0.287 0.000 1.073 313 L CA 1.637 56.203 54.840 -0.456 0.000 0.745 313 L CB -0.413 41.258 42.059 -0.647 0.000 0.894 313 L HN 0.167 nan 8.230 nan 0.000 0.432 314 I N -0.961 119.493 120.570 -0.193 0.000 2.163 314 I HA -0.349 3.822 4.170 0.001 0.000 0.243 314 I C 2.341 178.274 176.117 -0.308 0.000 1.085 314 I CA 1.494 62.593 61.300 -0.335 0.000 1.347 314 I CB -0.372 37.267 38.000 -0.602 0.000 1.044 314 I HN 0.239 nan 8.210 nan 0.000 0.408 315 L N -0.412 120.687 121.223 -0.207 0.000 2.265 315 L HA -0.197 4.144 4.340 0.001 0.000 0.215 315 L C 2.500 179.318 176.870 -0.087 0.000 1.117 315 L CA 1.164 55.945 54.840 -0.098 0.000 0.782 315 L CB -0.314 41.725 42.059 -0.034 0.000 0.914 315 L HN 0.315 nan 8.230 nan 0.000 0.441 316 M N -0.959 118.551 119.600 -0.150 0.000 2.349 316 M HA -0.157 4.323 4.480 0.001 0.000 0.266 316 M C 2.226 178.395 176.300 -0.217 0.000 1.076 316 M CA 1.204 56.414 55.300 -0.149 0.000 1.126 316 M CB -0.102 32.394 32.600 -0.173 0.000 1.392 316 M HN 0.086 nan 8.290 nan 0.000 0.440 317 K N 0.127 120.307 120.400 -0.366 0.000 2.211 317 K HA -0.118 4.203 4.320 0.001 0.000 0.203 317 K C -0.556 175.648 176.600 -0.662 0.000 1.050 317 K CA 0.981 56.906 56.287 -0.604 0.000 0.945 317 K CB 0.336 32.293 32.500 -0.905 0.000 0.732 317 K HN 0.209 nan 8.250 nan 0.000 0.451 318 Y N -0.031 120.222 120.300 -0.078 0.000 2.787 318 Y HA 0.277 4.827 4.550 0.001 0.000 0.352 318 Y C -2.118 173.776 175.900 -0.011 0.000 1.027 318 Y CA -2.855 55.225 58.100 -0.033 0.000 1.219 318 Y CB 1.362 39.810 38.460 -0.020 0.000 1.110 318 Y HN 0.056 nan 8.280 nan 0.000 0.614 319 P HA -0.206 nan 4.420 nan 0.000 0.216 319 P C 1.603 178.960 177.300 0.096 0.000 1.150 319 P CA 1.395 64.540 63.100 0.074 0.000 0.843 319 P CB 0.637 32.368 31.700 0.053 0.000 0.787 320 E N 0.103 120.371 120.200 0.113 0.000 2.049 320 E HA -0.194 4.157 4.350 0.001 0.000 0.198 320 E C 1.892 178.555 176.600 0.104 0.000 1.007 320 E CA 1.418 57.876 56.400 0.096 0.000 0.809 320 E CB -1.177 28.579 29.700 0.093 0.000 0.749 320 E HN 0.182 nan 8.360 nan 0.000 0.450 321 I N 0.445 121.114 120.570 0.164 0.000 2.286 321 I HA -0.226 3.944 4.170 0.001 0.000 0.248 321 I C 2.567 178.789 176.117 0.175 0.000 1.115 321 I CA 1.470 62.912 61.300 0.237 0.000 1.392 321 I CB -0.375 37.787 38.000 0.270 0.000 1.065 321 I HN 0.251 nan 8.210 nan 0.000 0.418 322 E N 0.816 121.065 120.200 0.081 0.000 2.150 322 E HA -0.228 4.123 4.350 0.001 0.000 0.193 322 E C 2.024 178.524 176.600 -0.167 0.000 0.985 322 E CA 0.828 57.192 56.400 -0.059 0.000 0.814 322 E CB 0.201 29.880 29.700 -0.034 0.000 0.752 322 E HN 0.325 nan 8.360 nan 0.000 0.466 323 E N 1.131 121.328 120.200 -0.004 0.000 2.047 323 E HA -0.160 4.191 4.350 0.001 0.000 0.191 323 E C 1.928 178.523 176.600 -0.008 0.000 0.987 323 E CA 1.014 57.442 56.400 0.047 0.000 0.799 323 E CB -0.041 29.698 29.700 0.064 0.000 0.752 323 E HN 0.251 nan 8.360 nan 0.000 0.449 324 K N 0.281 120.638 120.400 -0.072 0.000 2.074 324 K HA -0.185 4.136 4.320 0.001 0.000 0.209 324 K C 2.132 178.654 176.600 -0.131 0.000 1.048 324 K CA 1.001 57.156 56.287 -0.221 0.000 0.926 324 K CB -0.211 31.917 32.500 -0.620 0.000 0.713 324 K HN 0.038 nan 8.250 nan 0.000 0.444 325 L N 1.103 122.314 121.223 -0.020 0.000 2.017 325 L HA -0.185 4.155 4.340 0.001 0.000 0.208 325 L C 2.369 179.239 176.870 0.001 0.000 1.073 325 L CA 1.860 56.714 54.840 0.024 0.000 0.745 325 L CB -1.146 40.907 42.059 -0.009 0.000 0.894 325 L HN 0.282 nan 8.230 nan 0.000 0.432 326 H N -0.571 118.533 119.070 0.057 0.000 2.290 326 H HA -0.180 4.377 4.556 0.001 0.000 0.298 326 H C 2.110 177.443 175.328 0.009 0.000 1.087 326 H CA 1.549 57.615 56.048 0.030 0.000 1.291 326 H CB -0.371 29.408 29.762 0.027 0.000 1.369 326 H HN 0.387 nan 8.280 nan 0.000 0.492 327 E N 1.431 121.703 120.200 0.119 0.000 2.065 327 E HA -0.234 4.117 4.350 0.001 0.000 0.201 327 E C 2.167 178.788 176.600 0.035 0.000 1.016 327 E CA 2.112 58.538 56.400 0.044 0.000 0.818 327 E CB -0.371 29.326 29.700 -0.005 0.000 0.749 327 E HN 0.610 nan 8.360 nan 0.000 0.453 328 E N -0.348 119.872 120.200 0.033 0.000 2.046 328 E HA -0.108 4.242 4.350 0.001 0.000 0.190 328 E C 2.321 178.964 176.600 0.072 0.000 0.982 328 E CA 1.178 57.609 56.400 0.051 0.000 0.800 328 E CB -0.209 29.537 29.700 0.077 0.000 0.756 328 E HN 0.410 nan 8.360 nan 0.000 0.449 329 I N 1.628 122.248 120.570 0.084 0.000 2.145 329 I HA -0.340 3.831 4.170 0.001 0.000 0.244 329 I C 2.188 178.335 176.117 0.050 0.000 1.075 329 I CA 1.427 62.771 61.300 0.075 0.000 1.332 329 I CB -0.260 37.794 38.000 0.091 0.000 1.033 329 I HN 0.145 nan 8.210 nan 0.000 0.410 330 D N 0.286 120.714 120.400 0.047 0.000 2.092 330 D HA -0.191 4.450 4.640 0.001 0.000 0.193 330 D C 2.307 178.618 176.300 0.018 0.000 0.994 330 D CA 1.237 55.249 54.000 0.019 0.000 0.828 330 D CB -0.207 40.603 40.800 0.017 0.000 0.963 330 D HN 0.184 nan 8.370 nan 0.000 0.450 331 R N -0.008 120.508 120.500 0.026 0.000 2.080 331 R HA -0.123 4.218 4.340 0.001 0.000 0.236 331 R C 2.237 178.556 176.300 0.032 0.000 1.137 331 R CA 1.272 57.387 56.100 0.025 0.000 0.943 331 R CB -0.150 30.167 30.300 0.027 0.000 0.846 331 R HN 0.092 nan 8.270 nan 0.000 0.431 332 V N -0.236 119.705 119.914 0.045 0.000 2.575 332 V HA -0.063 4.058 4.120 0.001 0.000 0.242 332 V C 1.951 178.076 176.094 0.051 0.000 1.045 332 V CA 1.302 63.634 62.300 0.054 0.000 1.065 332 V CB -0.003 31.866 31.823 0.076 0.000 0.717 332 V HN 0.281 nan 8.190 nan 0.000 0.467 333 I N -0.773 119.825 120.570 0.048 0.000 3.339 333 I HA 0.487 4.657 4.170 0.001 0.000 0.285 333 I C 1.155 177.284 176.117 0.019 0.000 1.201 333 I CA 0.870 62.195 61.300 0.042 0.000 1.434 333 I CB 0.244 38.272 38.000 0.047 0.000 1.152 333 I HN 0.453 nan 8.210 nan 0.000 0.443 334 G N 1.840 110.644 108.800 0.006 0.000 2.661 334 G HA2 -0.124 3.837 3.960 0.001 0.000 0.685 334 G HA3 -0.124 3.837 3.960 0.001 0.000 0.685 334 G C -2.617 172.251 174.900 -0.052 0.000 1.298 334 G CA -0.610 44.480 45.100 -0.016 0.000 0.855 334 G HN -0.016 nan 8.290 nan 0.000 0.560 335 P HA 0.173 nan 4.420 nan 0.000 0.253 335 P C 1.055 178.238 177.300 -0.196 0.000 1.260 335 P CA 1.580 64.587 63.100 -0.154 0.000 0.800 335 P CB 0.505 32.128 31.700 -0.128 0.000 1.162 336 S N -2.824 112.817 115.700 -0.098 0.000 2.917 336 S HA 0.115 4.585 4.470 0.001 0.000 0.269 336 S C 0.941 175.562 174.600 0.034 0.000 1.072 336 S CA -0.376 57.803 58.200 -0.035 0.000 0.967 336 S CB -0.300 62.896 63.200 -0.007 0.000 0.906 336 S HN -0.153 nan 8.310 nan 0.000 0.463 337 R N 1.604 122.119 120.500 0.025 0.000 2.585 337 R HA 0.174 4.515 4.340 0.001 0.000 0.275 337 R C -0.628 175.714 176.300 0.069 0.000 1.018 337 R CA -0.053 56.074 56.100 0.044 0.000 1.072 337 R CB -0.021 30.300 30.300 0.036 0.000 0.953 337 R HN 0.469 nan 8.270 nan 0.000 0.419 338 I N 6.507 127.125 120.570 0.080 0.000 2.752 338 I HA 0.015 4.186 4.170 0.001 0.000 0.289 338 I C -1.862 174.308 176.117 0.089 0.000 1.197 338 I CA -1.265 60.092 61.300 0.095 0.000 1.432 338 I CB -0.258 37.792 38.000 0.082 0.000 1.359 338 I HN 0.440 nan 8.210 nan 0.000 0.571 339 P HA 0.364 nan 4.420 nan 0.000 0.269 339 P C -0.890 176.491 177.300 0.135 0.000 1.209 339 P CA -0.128 63.026 63.100 0.089 0.000 0.776 339 P CB 0.819 32.531 31.700 0.020 0.000 0.876 340 A N 2.082 125.020 122.820 0.197 0.000 2.539 340 A HA 0.469 4.790 4.320 0.001 0.000 0.296 340 A C 1.040 178.782 177.584 0.263 0.000 1.073 340 A CA -0.776 51.380 52.037 0.199 0.000 0.700 340 A CB 0.478 19.554 19.000 0.126 0.000 1.296 340 A HN 0.628 nan 8.150 nan 0.000 0.405 341 I N 0.195 120.868 120.570 0.171 0.000 2.208 341 I HA -0.278 3.893 4.170 0.001 0.000 0.245 341 I C 1.884 177.993 176.117 -0.014 0.000 1.097 341 I CA 2.084 63.418 61.300 0.057 0.000 1.363 341 I CB -0.484 37.524 38.000 0.012 0.000 1.051 341 I HN 0.758 nan 8.210 nan 0.000 0.413 342 K N 1.205 121.620 120.400 0.025 0.000 2.107 342 K HA -0.225 4.096 4.320 0.001 0.000 0.211 342 K C 1.568 178.181 176.600 0.022 0.000 1.049 342 K CA 2.108 58.403 56.287 0.012 0.000 0.927 342 K CB -0.863 31.655 32.500 0.031 0.000 0.714 342 K HN 0.445 nan 8.250 nan 0.000 0.452 343 D N 0.582 121.041 120.400 0.098 0.000 2.310 343 D HA -0.122 4.519 4.640 0.001 0.000 0.212 343 D C 1.834 178.230 176.300 0.159 0.000 0.965 343 D CA 0.578 54.675 54.000 0.161 0.000 0.879 343 D CB -0.100 40.852 40.800 0.253 0.000 0.921 343 D HN 0.261 nan 8.370 nan 0.000 0.510 344 R N 1.082 121.533 120.500 -0.082 0.000 2.081 344 R HA -0.160 4.181 4.340 0.001 0.000 0.235 344 R C 2.259 178.466 176.300 -0.154 0.000 1.131 344 R CA 1.368 57.252 56.100 -0.359 0.000 0.960 344 R CB -0.038 29.715 30.300 -0.912 0.000 0.856 344 R HN 0.301 nan 8.270 nan 0.000 0.436 345 Q N 0.308 120.036 119.800 -0.120 0.000 2.291 345 Q HA -0.149 4.191 4.340 0.001 0.000 0.206 345 Q C 0.411 176.408 176.000 -0.006 0.000 0.976 345 Q CA 1.602 57.361 55.803 -0.073 0.000 0.875 345 Q CB 0.017 28.721 28.738 -0.057 0.000 0.927 345 Q HN 0.538 nan 8.270 nan 0.000 0.450 346 E N 0.300 120.517 120.200 0.028 0.000 2.499 346 E HA 0.199 4.550 4.350 0.001 0.000 0.199 346 E C -0.068 176.588 176.600 0.093 0.000 1.016 346 E CA -0.180 56.255 56.400 0.059 0.000 0.933 346 E CB 0.256 29.990 29.700 0.056 0.000 1.050 346 E HN 0.387 nan 8.360 nan 0.000 0.462 347 M N 2.376 122.044 119.600 0.113 0.000 2.634 347 M HA 0.218 4.698 4.480 0.001 0.000 0.211 347 M C -2.023 174.383 176.300 0.177 0.000 1.019 347 M CA -1.864 53.538 55.300 0.170 0.000 0.834 347 M CB 1.342 34.094 32.600 0.253 0.000 1.376 347 M HN -0.170 nan 8.290 nan 0.000 0.465 348 P HA -0.198 nan 4.420 nan 0.000 0.220 348 P C 0.986 178.449 177.300 0.272 0.000 1.148 348 P CA 1.485 64.717 63.100 0.220 0.000 0.803 348 P CB 0.119 31.941 31.700 0.204 0.000 0.782 349 Y N -0.229 120.154 120.300 0.138 0.000 2.314 349 Y HA -0.007 4.544 4.550 0.001 0.000 0.294 349 Y C 2.659 178.648 175.900 0.150 0.000 1.119 349 Y CA 1.053 59.229 58.100 0.128 0.000 1.179 349 Y CB -0.532 37.980 38.460 0.088 0.000 1.025 349 Y HN -0.249 nan 8.280 nan 0.000 0.541 350 M N 0.531 120.303 119.600 0.287 0.000 2.086 350 M HA -0.190 4.290 4.480 0.001 0.000 0.261 350 M C 1.785 178.222 176.300 0.229 0.000 1.067 350 M CA 2.050 57.498 55.300 0.247 0.000 1.116 350 M CB -0.829 31.955 32.600 0.307 0.000 1.348 350 M HN 0.211 nan 8.290 nan 0.000 0.407 351 D N -0.309 120.220 120.400 0.215 0.000 2.133 351 D HA -0.161 4.480 4.640 0.001 0.000 0.192 351 D C 1.827 178.250 176.300 0.205 0.000 1.001 351 D CA 1.992 56.059 54.000 0.111 0.000 0.844 351 D CB -0.260 40.433 40.800 -0.179 0.000 0.944 351 D HN 0.488 nan 8.370 nan 0.000 0.447 352 A N -0.446 122.487 122.820 0.187 0.000 2.015 352 A HA -0.055 4.266 4.320 0.001 0.000 0.219 352 A C 2.521 180.088 177.584 -0.027 0.000 1.163 352 A CA 1.179 53.278 52.037 0.103 0.000 0.646 352 A CB -0.355 18.656 19.000 0.019 0.000 0.806 352 A HN 0.219 nan 8.150 nan 0.000 0.448 353 V N -0.977 118.916 119.914 -0.035 0.000 2.379 353 V HA -0.137 3.984 4.120 0.001 0.000 0.243 353 V C 2.495 178.670 176.094 0.135 0.000 1.035 353 V CA 1.572 63.889 62.300 0.028 0.000 1.035 353 V CB -0.263 31.584 31.823 0.041 0.000 0.673 353 V HN 0.326 nan 8.190 nan 0.000 0.457 354 V N -0.322 119.671 119.914 0.133 0.000 2.594 354 V HA -0.281 3.840 4.120 0.001 0.000 0.253 354 V C 2.213 178.308 176.094 0.002 0.000 1.069 354 V CA 2.173 64.545 62.300 0.120 0.000 1.082 354 V CB -0.731 31.199 31.823 0.178 0.000 0.680 354 V HN 0.655 nan 8.190 nan 0.000 0.469 355 H N -0.915 118.036 119.070 -0.198 0.000 2.431 355 H HA -0.025 4.532 4.556 0.001 0.000 0.295 355 H C 2.245 177.339 175.328 -0.390 0.000 1.038 355 H CA 1.363 57.095 56.048 -0.527 0.000 1.360 355 H CB 0.179 29.167 29.762 -1.289 0.000 1.433 355 H HN 0.371 nan 8.280 nan 0.000 0.536 356 E N 0.833 120.958 120.200 -0.124 0.000 2.152 356 E HA -0.073 4.278 4.350 0.001 0.000 0.192 356 E C 1.826 178.536 176.600 0.183 0.000 0.983 356 E CA 0.813 57.186 56.400 -0.045 0.000 0.818 356 E CB -0.280 29.189 29.700 -0.386 0.000 0.758 356 E HN 0.481 nan 8.360 nan 0.000 0.467 357 I N 0.319 121.113 120.570 0.372 0.000 2.226 357 I HA -0.292 3.879 4.170 0.001 0.000 0.245 357 I C 2.436 178.718 176.117 0.276 0.000 1.100 357 I CA 1.303 62.876 61.300 0.455 0.000 1.374 357 I CB -0.267 37.914 38.000 0.302 0.000 1.057 357 I HN 0.184 nan 8.210 nan 0.000 0.413 358 Q N 0.070 119.992 119.800 0.203 0.000 2.124 358 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 358 Q C 2.385 178.470 176.000 0.141 0.000 0.977 358 Q CA 1.280 57.173 55.803 0.150 0.000 0.850 358 Q CB -0.166 28.697 28.738 0.208 0.000 0.901 358 Q HN 0.363 nan 8.270 nan 0.000 0.429 359 R N 0.101 120.735 120.500 0.223 0.000 2.057 359 R HA -0.138 4.203 4.340 0.001 0.000 0.229 359 R C 2.061 178.464 176.300 0.171 0.000 1.136 359 R CA 1.280 57.485 56.100 0.175 0.000 0.952 359 R CB -0.428 29.977 30.300 0.176 0.000 0.848 359 R HN 0.288 nan 8.270 nan 0.000 0.430 360 F N 2.225 122.216 119.950 0.069 0.000 2.269 360 F HA -0.131 4.396 4.527 0.001 0.000 0.301 360 F C 1.940 177.802 175.800 0.103 0.000 1.082 360 F CA 1.589 59.670 58.000 0.135 0.000 1.360 360 F CB 0.022 39.175 39.000 0.254 0.000 1.041 360 F HN 0.165 nan 8.300 nan 0.000 0.512 361 I N -2.040 118.500 120.570 -0.049 0.000 3.783 361 I HA 0.149 4.320 4.170 0.001 0.000 0.310 361 I C 0.631 176.621 176.117 -0.212 0.000 1.274 361 I CA 0.657 61.750 61.300 -0.345 0.000 1.294 361 I CB -1.320 36.380 38.000 -0.499 0.000 1.051 361 I HN 0.109 nan 8.210 nan 0.000 0.435 362 T N 0.431 114.917 114.554 -0.113 0.000 2.773 362 T HA -0.238 4.112 4.350 0.001 0.000 0.474 362 T C 0.561 175.209 174.700 -0.086 0.000 0.782 362 T CA 0.859 62.894 62.100 -0.110 0.000 2.454 362 T CB -1.858 66.908 68.868 -0.170 0.000 1.629 362 T HN 0.549 nan 8.240 nan 0.000 0.500 363 L N 2.729 123.920 121.223 -0.053 0.000 2.012 363 L HA 0.122 4.463 4.340 0.001 0.000 0.210 363 L C 1.509 178.411 176.870 0.055 0.000 1.073 363 L CA 1.791 56.658 54.840 0.046 0.000 0.748 363 L CB 0.065 42.154 42.059 0.051 0.000 0.891 363 L HN 0.721 nan 8.230 nan 0.000 0.431 364 V N 1.585 121.471 119.914 -0.046 0.000 2.225 364 V HA 0.250 4.371 4.120 0.001 0.000 0.264 364 V C -1.477 174.553 176.094 -0.108 0.000 1.067 364 V CA -0.782 61.463 62.300 -0.091 0.000 0.903 364 V CB 0.319 32.048 31.823 -0.156 0.000 1.136 364 V HN 0.237 nan 8.190 nan 0.000 0.456 365 P HA -0.044 nan 4.420 nan 0.000 0.219 365 P C 0.987 178.262 177.300 -0.041 0.000 1.150 365 P CA 0.925 63.973 63.100 -0.085 0.000 0.814 365 P CB 0.538 32.178 31.700 -0.099 0.000 0.787 366 S N -0.938 114.743 115.700 -0.033 0.000 2.568 366 S HA 0.110 4.581 4.470 0.001 0.000 0.232 366 S C 0.552 175.146 174.600 -0.009 0.000 0.975 366 S CA -0.413 57.820 58.200 0.056 0.000 0.949 366 S CB -0.716 62.550 63.200 0.109 0.000 0.829 366 S HN 0.176 nan 8.310 nan 0.000 0.479 367 N N 0.769 119.425 118.700 -0.073 0.000 4.307 367 N HA -0.231 4.510 4.740 0.001 0.000 0.264 367 N C -1.088 174.341 175.510 -0.135 0.000 0.892 367 N CA 0.685 53.676 53.050 -0.098 0.000 0.997 367 N CB -0.812 37.631 38.487 -0.073 0.000 0.808 367 N HN 0.214 nan 8.380 nan 0.000 0.600 368 L N 2.116 123.276 121.223 -0.105 0.000 2.309 368 L HA 0.549 4.890 4.340 0.001 0.000 0.282 368 L C -1.666 175.200 176.870 -0.007 0.000 1.036 368 L CA -1.430 53.341 54.840 -0.114 0.000 0.806 368 L CB 0.922 42.878 42.059 -0.171 0.000 1.220 368 L HN 0.429 nan 8.230 nan 0.000 0.429 369 P HA 0.111 nan 4.420 nan 0.000 0.271 369 P C -0.765 176.519 177.300 -0.027 0.000 1.216 369 P CA 0.089 63.190 63.100 0.001 0.000 0.771 369 P CB 0.458 32.157 31.700 -0.000 0.000 0.864 370 H N 0.926 119.885 119.070 -0.186 0.000 2.595 370 H HA 0.360 4.917 4.556 0.001 0.000 0.346 370 H C 0.322 175.535 175.328 -0.193 0.000 1.181 370 H CA -0.577 55.355 56.048 -0.193 0.000 1.242 370 H CB 2.175 31.811 29.762 -0.210 0.000 1.652 370 H HN 0.545 nan 8.280 nan 0.000 0.548 371 E N 0.266 120.434 120.200 -0.053 0.000 2.343 371 E HA 0.588 4.938 4.350 0.001 0.000 0.270 371 E C -1.315 175.311 176.600 0.043 0.000 0.895 371 E CA -1.389 54.978 56.400 -0.056 0.000 0.767 371 E CB 1.943 31.600 29.700 -0.072 0.000 1.248 371 E HN 0.586 nan 8.360 nan 0.000 0.440 372 A N 1.900 124.765 122.820 0.076 0.000 2.515 372 A HA 0.141 4.462 4.320 0.001 0.000 0.263 372 A C 1.058 178.691 177.584 0.082 0.000 1.096 372 A CA 0.400 52.551 52.037 0.190 0.000 0.769 372 A CB -0.260 18.847 19.000 0.179 0.000 1.040 372 A HN 0.730 nan 8.150 nan 0.000 0.505 373 T N 0.686 115.286 114.554 0.078 0.000 2.985 373 T HA 0.089 4.440 4.350 0.001 0.000 0.266 373 T C 0.989 175.709 174.700 0.033 0.000 1.076 373 T CA 0.623 62.747 62.100 0.040 0.000 1.135 373 T CB 0.071 68.964 68.868 0.043 0.000 0.890 373 T HN 0.526 nan 8.240 nan 0.000 0.480 374 R N 1.247 121.768 120.500 0.035 0.000 2.807 374 R HA 0.373 4.713 4.340 0.001 0.000 0.276 374 R C -1.636 174.684 176.300 0.034 0.000 0.979 374 R CA -0.793 55.322 56.100 0.025 0.000 0.928 374 R CB 1.558 31.867 30.300 0.014 0.000 1.191 374 R HN 0.115 nan 8.270 nan 0.000 0.471 375 D N 1.154 121.571 120.400 0.030 0.000 2.570 375 D HA 0.029 4.670 4.640 0.001 0.000 0.243 375 D C -0.558 175.765 176.300 0.039 0.000 1.171 375 D CA 1.677 55.698 54.000 0.035 0.000 0.879 375 D CB 0.571 41.388 40.800 0.028 0.000 1.143 375 D HN 0.284 nan 8.370 nan 0.000 0.511 376 T N 1.682 116.271 114.554 0.057 0.000 2.896 376 T HA 0.588 4.939 4.350 0.001 0.000 0.297 376 T C -0.388 174.369 174.700 0.095 0.000 1.108 376 T CA -0.785 61.348 62.100 0.055 0.000 1.004 376 T CB 1.274 70.128 68.868 -0.023 0.000 1.159 376 T HN 0.039 nan 8.240 nan 0.000 0.499 377 I N 1.981 122.615 120.570 0.106 0.000 2.339 377 I HA 0.522 4.693 4.170 0.001 0.000 0.290 377 I C -1.194 175.036 176.117 0.188 0.000 0.994 377 I CA -0.648 60.732 61.300 0.135 0.000 1.191 377 I CB 0.895 38.947 38.000 0.088 0.000 1.343 377 I HN 0.603 nan 8.210 nan 0.000 0.458 378 F N 7.236 127.209 119.950 0.037 0.000 2.460 378 F HA 0.624 5.152 4.527 0.001 0.000 0.341 378 F C 0.790 176.654 175.800 0.107 0.000 1.130 378 F CA -0.416 57.589 58.000 0.007 0.000 0.962 378 F CB 0.347 39.320 39.000 -0.045 0.000 1.171 378 F HN 0.593 nan 8.300 nan 0.000 0.436 379 R N 2.388 122.687 120.500 -0.335 0.000 3.750 379 R HA -0.270 4.071 4.340 0.001 0.000 0.495 379 R C 1.297 177.461 176.300 -0.227 0.000 0.241 379 R CA 1.402 57.337 56.100 -0.274 0.000 1.551 379 R CB -1.605 28.519 30.300 -0.292 0.000 0.956 379 R HN 0.875 nan 8.270 nan 0.000 0.584 380 G N 0.026 108.541 108.800 -0.475 0.000 2.848 380 G HA2 0.141 4.101 3.960 0.001 0.000 0.208 380 G HA3 0.141 4.101 3.960 0.001 0.000 0.208 380 G C -0.384 174.263 174.900 -0.422 0.000 1.152 380 G CA 0.522 45.302 45.100 -0.534 0.000 0.789 380 G HN 0.300 nan 8.290 nan 0.000 0.531 381 Y N -1.288 119.045 120.300 0.056 0.000 2.509 381 Y HA 0.514 5.064 4.550 0.001 0.000 0.341 381 Y C 0.056 175.999 175.900 0.070 0.000 1.038 381 Y CA -1.451 56.688 58.100 0.065 0.000 1.089 381 Y CB 1.526 40.029 38.460 0.073 0.000 1.241 381 Y HN -0.224 nan 8.280 nan 0.000 0.468 382 L N 4.151 125.506 121.223 0.220 0.000 2.331 382 L HA 0.446 4.787 4.340 0.001 0.000 0.278 382 L C -0.973 175.955 176.870 0.096 0.000 1.106 382 L CA -0.278 54.641 54.840 0.131 0.000 0.824 382 L CB 0.439 42.552 42.059 0.090 0.000 1.142 382 L HN 0.688 nan 8.230 nan 0.000 0.443 383 I N 6.850 127.471 120.570 0.084 0.000 2.464 383 I HA 0.286 4.456 4.170 0.001 0.000 0.277 383 I C -2.181 173.958 176.117 0.037 0.000 1.040 383 I CA -1.892 59.427 61.300 0.033 0.000 1.153 383 I CB 1.523 39.547 38.000 0.041 0.000 1.274 383 I HN 0.403 nan 8.210 nan 0.000 0.469 384 P HA -0.027 nan 4.420 nan 0.000 0.270 384 P C -0.251 177.055 177.300 0.010 0.000 1.221 384 P CA -0.311 62.796 63.100 0.011 0.000 0.788 384 P CB 0.587 32.286 31.700 -0.001 0.000 0.904 385 K N 1.032 121.439 120.400 0.013 0.000 2.485 385 K HA 0.207 4.527 4.320 0.001 0.000 0.277 385 K C 1.122 177.718 176.600 -0.007 0.000 0.990 385 K CA 1.146 57.440 56.287 0.011 0.000 0.994 385 K CB -0.663 31.843 32.500 0.010 0.000 0.906 385 K HN 0.749 nan 8.250 nan 0.000 0.488 386 G N 2.134 110.927 108.800 -0.013 0.000 2.148 386 G HA2 -0.237 3.724 3.960 0.001 0.000 0.254 386 G HA3 -0.237 3.724 3.960 0.001 0.000 0.254 386 G C -0.009 174.853 174.900 -0.063 0.000 0.981 386 G CA 0.489 45.568 45.100 -0.035 0.000 0.670 386 G HN 0.630 nan 8.290 nan 0.000 0.528 387 T N 0.712 115.220 114.554 -0.076 0.000 2.817 387 T HA 0.469 4.820 4.350 0.001 0.000 0.293 387 T C 0.686 175.282 174.700 -0.174 0.000 0.964 387 T CA -0.331 61.687 62.100 -0.137 0.000 1.085 387 T CB 2.205 70.980 68.868 -0.156 0.000 0.921 387 T HN 0.326 nan 8.240 nan 0.000 0.502 388 V N 4.843 124.637 119.914 -0.200 0.000 2.470 388 V HA 0.137 4.258 4.120 0.001 0.000 0.276 388 V C 0.228 176.138 176.094 -0.307 0.000 1.040 388 V CA -0.225 61.953 62.300 -0.204 0.000 1.008 388 V CB 0.884 32.608 31.823 -0.165 0.000 0.990 388 V HN 0.639 nan 8.190 nan 0.000 0.477 389 V N 6.652 126.367 119.914 -0.332 0.000 2.347 389 V HA 0.328 4.449 4.120 0.001 0.000 0.280 389 V C -0.023 175.813 176.094 -0.431 0.000 1.021 389 V CA -0.422 61.561 62.300 -0.529 0.000 0.847 389 V CB 1.816 33.134 31.823 -0.841 0.000 0.990 389 V HN 0.579 nan 8.190 nan 0.000 0.444 390 V N 8.648 128.272 119.914 -0.483 0.000 2.275 390 V HA 0.339 4.460 4.120 0.001 0.000 0.272 390 V C -2.275 173.567 176.094 -0.419 0.000 1.028 390 V CA -1.627 60.445 62.300 -0.381 0.000 0.810 390 V CB 1.780 33.396 31.823 -0.345 0.000 1.043 390 V HN 0.751 nan 8.190 nan 0.000 0.453 391 P HA 0.215 nan 4.420 nan 0.000 0.262 391 P C 0.282 177.466 177.300 -0.193 0.000 1.620 391 P CA -0.213 62.693 63.100 -0.323 0.000 1.089 391 P CB 0.135 31.603 31.700 -0.387 0.000 1.601 392 T N 0.903 115.371 114.554 -0.143 0.000 2.902 392 T HA 0.125 4.476 4.350 0.001 0.000 0.301 392 T C 1.342 176.007 174.700 -0.059 0.000 1.012 392 T CA -0.285 61.788 62.100 -0.045 0.000 1.151 392 T CB 0.443 69.340 68.868 0.048 0.000 0.946 392 T HN 0.165 nan 8.240 nan 0.000 0.542 393 L N 1.684 122.878 121.223 -0.048 0.000 2.307 393 L HA 0.091 4.432 4.340 0.001 0.000 0.211 393 L C 2.554 179.407 176.870 -0.029 0.000 1.099 393 L CA 0.554 55.366 54.840 -0.047 0.000 0.816 393 L CB -0.422 41.595 42.059 -0.070 0.000 0.952 393 L HN 0.765 nan 8.230 nan 0.000 0.455 394 D N -0.173 120.196 120.400 -0.053 0.000 2.183 394 D HA -0.185 4.456 4.640 0.001 0.000 0.203 394 D C 2.070 178.353 176.300 -0.029 0.000 0.969 394 D CA 1.496 55.448 54.000 -0.080 0.000 0.842 394 D CB -0.247 40.438 40.800 -0.193 0.000 0.957 394 D HN 0.300 nan 8.370 nan 0.000 0.484 395 S N 0.126 115.765 115.700 -0.101 0.000 2.423 395 S HA -0.068 4.403 4.470 0.001 0.000 0.231 395 S C 2.092 176.689 174.600 -0.005 0.000 1.014 395 S CA 0.769 58.841 58.200 -0.212 0.000 0.965 395 S CB -0.514 62.135 63.200 -0.920 0.000 0.785 395 S HN 0.160 nan 8.310 nan 0.000 0.495 396 V N 1.697 121.648 119.914 0.062 0.000 2.407 396 V HA 0.069 4.190 4.120 0.001 0.000 0.245 396 V C 2.465 178.748 176.094 0.316 0.000 1.041 396 V CA 1.389 63.816 62.300 0.212 0.000 1.040 396 V CB -0.649 31.284 31.823 0.184 0.000 0.671 396 V HN 0.471 nan 8.190 nan 0.000 0.455 397 L N -1.640 119.728 121.223 0.242 0.000 2.291 397 L HA -0.057 4.284 4.340 0.001 0.000 0.214 397 L C 1.698 178.764 176.870 0.327 0.000 1.120 397 L CA 1.405 56.406 54.840 0.268 0.000 0.799 397 L CB -0.267 41.895 42.059 0.173 0.000 0.925 397 L HN 0.366 nan 8.230 nan 0.000 0.446 398 Y N -0.576 119.768 120.300 0.072 0.000 2.625 398 Y HA 0.091 4.642 4.550 0.001 0.000 0.285 398 Y C 0.469 176.448 175.900 0.132 0.000 1.168 398 Y CA -1.057 57.080 58.100 0.061 0.000 1.250 398 Y CB 0.242 38.711 38.460 0.015 0.000 1.130 398 Y HN 0.083 nan 8.280 nan 0.000 0.526 399 D N 1.243 121.824 120.400 0.302 0.000 2.531 399 D HA -0.135 4.506 4.640 0.001 0.000 0.239 399 D C 1.196 177.518 176.300 0.035 0.000 1.144 399 D CA 0.471 54.561 54.000 0.150 0.000 0.869 399 D CB 0.650 41.480 40.800 0.050 0.000 1.160 399 D HN 0.352 nan 8.370 nan 0.000 0.484 400 N N 3.092 121.805 118.700 0.020 0.000 2.422 400 N HA -0.116 4.625 4.740 0.001 0.000 0.181 400 N C 0.838 176.293 175.510 -0.091 0.000 1.080 400 N CA 0.716 53.757 53.050 -0.015 0.000 0.893 400 N CB 0.148 38.656 38.487 0.035 0.000 0.973 400 N HN 0.470 nan 8.380 nan 0.000 0.456 401 Q N 0.347 120.056 119.800 -0.153 0.000 2.089 401 Q HA -0.024 4.317 4.340 0.001 0.000 0.195 401 Q C 1.369 177.112 176.000 -0.428 0.000 0.963 401 Q CA 0.998 56.669 55.803 -0.219 0.000 0.834 401 Q CB -0.141 28.499 28.738 -0.164 0.000 0.906 401 Q HN 0.409 nan 8.270 nan 0.000 0.452 402 E N 0.218 119.978 120.200 -0.733 0.000 2.077 402 E HA -0.114 4.236 4.350 0.001 0.000 0.193 402 E C -0.315 175.520 176.600 -1.274 0.000 0.989 402 E CA 0.963 56.572 56.400 -1.319 0.000 0.800 402 E CB 0.127 28.504 29.700 -2.204 0.000 0.746 402 E HN 0.119 nan 8.360 nan 0.000 0.452 403 F N -0.248 119.481 119.950 -0.367 0.000 2.531 403 F HA 0.348 4.875 4.527 0.001 0.000 0.333 403 F C -1.800 173.929 175.800 -0.119 0.000 1.292 403 F CA -2.800 54.997 58.000 -0.338 0.000 1.184 403 F CB 1.148 39.708 39.000 -0.733 0.000 1.426 403 F HN -0.072 nan 8.300 nan 0.000 0.559 404 P HA -0.269 nan 4.420 nan 0.000 0.217 404 P C -0.249 177.102 177.300 0.085 0.000 0.937 404 P CA 1.793 64.912 63.100 0.032 0.000 1.028 404 P CB 0.131 31.830 31.700 -0.003 0.000 0.735 405 D N -0.987 119.506 120.400 0.155 0.000 2.500 405 D HA 0.104 4.745 4.640 0.001 0.000 0.219 405 D C -1.475 174.898 176.300 0.121 0.000 1.137 405 D CA -1.406 52.659 54.000 0.109 0.000 0.946 405 D CB 0.212 41.049 40.800 0.061 0.000 1.022 405 D HN 0.275 nan 8.370 nan 0.000 0.518 406 P HA -0.169 nan 4.420 nan 0.000 0.219 406 P C 1.298 178.376 177.300 -0.370 0.000 1.150 406 P CA 0.940 63.883 63.100 -0.261 0.000 0.814 406 P CB 0.366 31.938 31.700 -0.215 0.000 0.787 407 E N 0.338 120.508 120.200 -0.049 0.000 2.338 407 E HA -0.107 4.244 4.350 0.001 0.000 0.197 407 E C 0.418 177.198 176.600 0.300 0.000 1.007 407 E CA 0.919 57.405 56.400 0.143 0.000 0.849 407 E CB -0.618 29.207 29.700 0.208 0.000 0.774 407 E HN 0.166 nan 8.360 nan 0.000 0.506 408 K N 0.880 121.415 120.400 0.225 0.000 2.218 408 K HA 0.187 4.508 4.320 0.001 0.000 0.276 408 K C -0.475 176.255 176.600 0.215 0.000 1.022 408 K CA -0.757 55.669 56.287 0.232 0.000 0.946 408 K CB 0.524 33.082 32.500 0.097 0.000 1.000 408 K HN 0.048 nan 8.250 nan 0.000 0.468 409 F N 3.145 122.983 119.950 -0.185 0.000 2.413 409 F HA 0.153 4.681 4.527 0.001 0.000 0.359 409 F C 0.063 175.654 175.800 -0.348 0.000 1.122 409 F CA -0.001 57.733 58.000 -0.444 0.000 1.160 409 F CB 0.506 38.968 39.000 -0.896 0.000 1.146 409 F HN 0.056 nan 8.300 nan 0.000 0.514 410 K N 8.347 128.366 120.400 -0.634 0.000 2.740 410 K HA 0.228 4.549 4.320 0.001 0.000 0.246 410 K C -2.236 174.050 176.600 -0.523 0.000 1.021 410 K CA -1.697 54.278 56.287 -0.520 0.000 1.021 410 K CB 1.760 33.857 32.500 -0.673 0.000 1.233 410 K HN 0.253 nan 8.250 nan 0.000 0.497 411 P HA -0.244 nan 4.420 nan 0.000 0.217 411 P C 1.031 178.191 177.300 -0.234 0.000 1.151 411 P CA 1.224 64.105 63.100 -0.366 0.000 0.849 411 P CB 0.489 31.898 31.700 -0.485 0.000 0.787 412 E N -0.666 119.381 120.200 -0.254 0.000 2.333 412 E HA -0.239 4.111 4.350 0.001 0.000 0.200 412 E C 1.466 177.918 176.600 -0.247 0.000 1.010 412 E CA 1.407 57.676 56.400 -0.218 0.000 0.841 412 E CB -1.032 28.540 29.700 -0.214 0.000 0.757 412 E HN 0.435 nan 8.360 nan 0.000 0.508 413 H N -2.039 116.904 119.070 -0.212 0.000 2.518 413 H HA -0.018 4.539 4.556 0.001 0.000 0.289 413 H C 0.296 175.277 175.328 -0.579 0.000 1.051 413 H CA 1.118 56.983 56.048 -0.305 0.000 1.280 413 H CB 0.073 29.614 29.762 -0.367 0.000 1.380 413 H HN 0.203 nan 8.280 nan 0.000 0.566 414 F N -0.001 119.871 119.950 -0.129 0.000 2.764 414 F HA 0.295 4.822 4.527 0.001 0.000 0.310 414 F C -0.572 174.990 175.800 -0.398 0.000 1.124 414 F CA -0.225 57.575 58.000 -0.334 0.000 1.252 414 F CB 0.709 39.488 39.000 -0.368 0.000 1.010 414 F HN -0.123 nan 8.300 nan 0.000 0.518 415 L N 0.197 121.333 121.223 -0.146 0.000 2.381 415 L HA 0.462 4.803 4.340 0.001 0.000 0.268 415 L C -0.200 176.602 176.870 -0.113 0.000 0.997 415 L CA -0.952 53.825 54.840 -0.105 0.000 0.818 415 L CB 1.391 43.439 42.059 -0.019 0.000 1.310 415 L HN -0.057 nan 8.230 nan 0.000 0.416 416 N N 1.038 119.686 118.700 -0.086 0.000 2.424 416 N HA 0.065 4.806 4.740 0.001 0.000 0.257 416 N C 0.388 175.875 175.510 -0.038 0.000 1.250 416 N CA -0.308 52.703 53.050 -0.066 0.000 0.946 416 N CB 1.090 39.549 38.487 -0.047 0.000 1.175 416 N HN 0.594 nan 8.380 nan 0.000 0.477 417 E N -0.093 120.083 120.200 -0.039 0.000 2.409 417 E HA -0.046 4.305 4.350 0.001 0.000 0.198 417 E C 0.168 176.762 176.600 -0.010 0.000 1.024 417 E CA 0.628 57.012 56.400 -0.028 0.000 0.861 417 E CB -0.054 29.626 29.700 -0.033 0.000 0.788 417 E HN 0.373 nan 8.360 nan 0.000 0.521 418 N N 0.058 118.756 118.700 -0.004 0.000 3.025 418 N HA 0.072 4.813 4.740 0.001 0.000 0.315 418 N C 0.325 175.850 175.510 0.025 0.000 1.511 418 N CA 0.458 53.513 53.050 0.009 0.000 1.097 418 N CB 0.473 38.964 38.487 0.007 0.000 1.395 418 N HN 0.254 nan 8.380 nan 0.000 0.511 419 G N 0.941 109.762 108.800 0.035 0.000 2.284 419 G HA2 -0.328 3.633 3.960 0.001 0.000 0.268 419 G HA3 -0.328 3.633 3.960 0.001 0.000 0.268 419 G C 0.325 175.278 174.900 0.088 0.000 0.980 419 G CA 0.634 45.775 45.100 0.068 0.000 0.631 419 G HN 0.412 nan 8.290 nan 0.000 0.548 420 K N -0.186 120.255 120.400 0.068 0.000 2.202 420 K HA 0.399 4.720 4.320 0.001 0.000 0.264 420 K C 0.454 177.124 176.600 0.117 0.000 1.010 420 K CA -0.820 55.526 56.287 0.099 0.000 0.940 420 K CB 0.755 33.301 32.500 0.078 0.000 0.983 420 K HN 0.110 nan 8.250 nan 0.000 0.475 421 F N 2.088 122.055 119.950 0.030 0.000 2.650 421 F HA -0.110 4.418 4.527 0.001 0.000 0.355 421 F C 0.501 176.320 175.800 0.032 0.000 1.163 421 F CA 0.835 58.845 58.000 0.017 0.000 1.374 421 F CB 0.414 39.408 39.000 -0.010 0.000 1.065 421 F HN 0.314 nan 8.300 nan 0.000 0.616 422 K N 6.255 126.029 120.400 -1.045 0.000 2.559 422 K HA 0.152 4.473 4.320 0.001 0.000 0.249 422 K C -1.486 174.648 176.600 -0.776 0.000 0.958 422 K CA -0.754 55.139 56.287 -0.657 0.000 0.901 422 K CB 0.504 32.783 32.500 -0.368 0.000 1.124 422 K HN 0.658 nan 8.250 nan 0.000 0.437 423 Y N 2.464 122.519 120.300 -0.409 0.000 2.712 423 Y HA 0.025 4.575 4.550 0.001 0.000 0.333 423 Y C -0.166 175.750 175.900 0.026 0.000 1.225 423 Y CA 1.154 59.239 58.100 -0.024 0.000 1.499 423 Y CB 0.875 39.428 38.460 0.155 0.000 1.288 423 Y HN 0.492 nan 8.280 nan 0.000 0.575 424 S N 3.955 119.330 115.700 -0.542 0.000 2.532 424 S HA 0.186 4.657 4.470 0.001 0.000 0.299 424 S C 0.230 174.655 174.600 -0.291 0.000 1.105 424 S CA -0.750 57.302 58.200 -0.248 0.000 1.018 424 S CB 1.202 64.405 63.200 0.005 0.000 1.021 424 S HN 0.846 nan 8.310 nan 0.000 0.483 425 D N 2.621 123.048 120.400 0.046 0.000 2.310 425 D HA -0.011 4.630 4.640 0.001 0.000 0.212 425 D C 0.822 177.229 176.300 0.179 0.000 0.965 425 D CA 1.288 55.403 54.000 0.192 0.000 0.879 425 D CB -0.015 40.954 40.800 0.281 0.000 0.921 425 D HN 0.757 nan 8.370 nan 0.000 0.510 426 Y N -0.951 119.327 120.300 -0.037 0.000 2.516 426 Y HA 0.019 4.570 4.550 0.002 0.000 0.291 426 Y C 0.573 176.649 175.900 0.294 0.000 1.131 426 Y CA -0.208 57.905 58.100 0.021 0.000 1.281 426 Y CB -0.129 38.233 38.460 -0.164 0.000 1.013 426 Y HN -0.055 nan 8.280 nan 0.000 0.554 427 F N 2.717 122.891 119.950 0.372 0.000 2.552 427 F HA 0.137 4.665 4.527 0.001 0.000 0.342 427 F C 0.253 176.214 175.800 0.269 0.000 1.257 427 F CA -0.073 58.145 58.000 0.363 0.000 1.058 427 F CB -0.009 39.259 39.000 0.447 0.000 1.288 427 F HN -0.228 nan 8.300 nan 0.000 0.627 428 K N 7.613 127.917 120.400 -0.160 0.000 3.202 428 K HA 0.198 4.519 4.320 0.001 0.000 0.206 428 K C -2.083 174.380 176.600 -0.227 0.000 1.142 428 K CA -1.034 55.167 56.287 -0.142 0.000 0.979 428 K CB 0.578 33.101 32.500 0.039 0.000 0.863 428 K HN 0.366 nan 8.250 nan 0.000 0.479 429 P HA -0.023 nan 4.420 nan 0.000 0.229 429 P C 0.669 177.700 177.300 -0.448 0.000 1.160 429 P CA 0.589 63.425 63.100 -0.440 0.000 0.777 429 P CB 0.081 31.417 31.700 -0.607 0.000 0.814 430 F N -0.351 119.479 119.950 -0.200 0.000 2.727 430 F HA 0.255 4.783 4.527 0.001 0.000 0.302 430 F C 1.503 177.261 175.800 -0.070 0.000 1.097 430 F CA 0.286 58.221 58.000 -0.107 0.000 1.330 430 F CB -0.210 38.743 39.000 -0.078 0.000 1.084 430 F HN -0.072 nan 8.300 nan 0.000 0.578 431 S N -0.424 115.315 115.700 0.066 0.000 3.683 431 S HA -0.218 4.253 4.470 0.001 0.000 0.636 431 S C -0.100 174.553 174.600 0.088 0.000 2.235 431 S CA 0.660 58.888 58.200 0.047 0.000 2.445 431 S CB -1.094 62.131 63.200 0.042 0.000 0.330 431 S HN 0.481 nan 8.310 nan 0.000 1.763 432 T N -0.234 114.368 114.554 0.080 0.000 2.792 432 T HA 0.688 5.039 4.350 0.001 0.000 0.303 432 T C 0.317 175.079 174.700 0.103 0.000 1.310 432 T CA 1.340 63.497 62.100 0.095 0.000 1.007 432 T CB 0.580 69.505 68.868 0.096 0.000 1.335 432 T HN 2.736 nan 8.240 nan 0.000 0.504 433 G N 2.460 111.325 108.800 0.108 0.000 2.418 433 G HA2 -0.076 3.885 3.960 0.001 0.000 0.206 433 G HA3 -0.076 3.885 3.960 0.001 0.000 0.206 433 G C 0.174 175.164 174.900 0.149 0.000 1.202 433 G CA 0.216 45.389 45.100 0.123 0.000 1.061 433 G HN 0.725 nan 8.290 nan 0.000 0.563 434 K N 0.554 121.071 120.400 0.195 0.000 2.432 434 K HA 0.090 4.411 4.320 0.001 0.000 0.196 434 K C 1.948 178.769 176.600 0.368 0.000 1.038 434 K CA 0.816 57.260 56.287 0.263 0.000 0.986 434 K CB 0.068 32.751 32.500 0.306 0.000 0.782 434 K HN 0.471 nan 8.250 nan 0.000 0.485 435 R N 1.101 121.759 120.500 0.263 0.000 2.613 435 R HA 0.115 4.456 4.340 0.001 0.000 0.361 435 R C -0.027 176.360 176.300 0.145 0.000 1.072 435 R CA -0.169 56.054 56.100 0.205 0.000 1.089 435 R CB 0.486 30.762 30.300 -0.039 0.000 1.343 435 R HN -0.111 nan 8.270 nan 0.000 0.571 436 V N 0.039 120.037 119.914 0.140 0.000 2.780 436 V HA -0.187 3.934 4.120 0.001 0.000 0.301 436 V C 1.215 177.362 176.094 0.089 0.000 1.168 436 V CA -1.111 61.254 62.300 0.108 0.000 1.305 436 V CB -0.309 31.566 31.823 0.087 0.000 0.858 436 V HN 0.412 nan 8.190 nan 0.000 0.502 437 C N 5.300 124.665 119.300 0.110 0.000 2.155 437 C HA 0.217 4.677 4.460 0.001 0.000 0.396 437 C C 2.015 177.031 174.990 0.044 0.000 1.545 437 C CA 0.374 59.456 59.018 0.106 0.000 1.442 437 C CB -1.301 26.617 27.740 0.296 0.000 2.553 437 C HN 1.399 nan 8.230 nan 0.000 0.598 438 A N 4.622 127.452 122.820 0.017 0.000 2.076 438 A HA 0.069 4.389 4.320 0.001 0.000 0.220 438 A C 2.045 179.611 177.584 -0.031 0.000 1.160 438 A CA 1.859 53.890 52.037 -0.011 0.000 0.653 438 A CB -0.560 18.427 19.000 -0.021 0.000 0.801 438 A HN 1.480 nan 8.150 nan 0.000 0.455 439 G N -0.886 107.905 108.800 -0.015 0.000 3.337 439 G HA2 0.231 4.192 3.960 0.001 0.000 0.246 439 G HA3 0.231 4.192 3.960 0.001 0.000 0.246 439 G C 0.940 175.800 174.900 -0.067 0.000 1.131 439 G CA 0.712 45.803 45.100 -0.016 0.000 0.773 439 G HN 0.674 nan 8.290 nan 0.000 0.544 440 E N 0.645 120.719 120.200 -0.210 0.000 2.038 440 E HA -0.078 4.272 4.350 0.001 0.000 0.195 440 E C 2.493 178.836 176.600 -0.429 0.000 1.000 440 E CA 1.687 57.698 56.400 -0.648 0.000 0.803 440 E CB -0.620 28.635 29.700 -0.742 0.000 0.750 440 E HN 0.181 nan 8.360 nan 0.000 0.448 441 G N 1.104 109.771 108.800 -0.221 0.000 2.440 441 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 441 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 441 G C 1.498 176.365 174.900 -0.054 0.000 1.154 441 G CA 1.024 46.053 45.100 -0.118 0.000 0.767 441 G HN 0.313 nan 8.290 nan 0.000 0.552 442 L N 1.546 122.752 121.223 -0.029 0.000 1.961 442 L HA 0.129 4.470 4.340 0.001 0.000 0.210 442 L C 3.159 180.068 176.870 0.064 0.000 1.072 442 L CA 2.426 57.284 54.840 0.029 0.000 0.749 442 L CB -1.211 40.869 42.059 0.035 0.000 0.889 442 L HN 0.264 nan 8.230 nan 0.000 0.432 443 A N -0.100 122.767 122.820 0.079 0.000 1.915 443 A HA -0.298 4.023 4.320 0.001 0.000 0.220 443 A C 2.317 180.016 177.584 0.191 0.000 1.198 443 A CA 2.337 54.480 52.037 0.178 0.000 0.647 443 A CB -0.701 18.508 19.000 0.348 0.000 0.825 443 A HN 0.574 nan 8.150 nan 0.000 0.456 444 R N -0.588 119.968 120.500 0.093 0.000 2.083 444 R HA -0.180 4.161 4.340 0.001 0.000 0.237 444 R C 2.370 178.746 176.300 0.127 0.000 1.137 444 R CA 1.848 58.008 56.100 0.101 0.000 0.951 444 R CB -0.908 29.386 30.300 -0.010 0.000 0.851 444 R HN 0.881 nan 8.270 nan 0.000 0.434 445 M N 0.313 119.977 119.600 0.108 0.000 2.419 445 M HA 0.018 4.499 4.480 0.001 0.000 0.264 445 M C 1.543 177.970 176.300 0.212 0.000 1.082 445 M CA 1.519 56.915 55.300 0.160 0.000 1.119 445 M CB -0.012 32.655 32.600 0.111 0.000 1.398 445 M HN -0.020 nan 8.290 nan 0.000 0.453 446 E N 1.368 121.674 120.200 0.177 0.000 2.031 446 E HA -0.144 4.207 4.350 0.001 0.000 0.193 446 E C 2.133 178.842 176.600 0.182 0.000 0.994 446 E CA 1.780 58.286 56.400 0.176 0.000 0.800 446 E CB -0.269 29.528 29.700 0.162 0.000 0.752 446 E HN 0.618 nan 8.360 nan 0.000 0.447 447 L N 0.073 121.413 121.223 0.193 0.000 2.017 447 L HA -0.177 4.164 4.340 0.001 0.000 0.208 447 L C 2.526 179.504 176.870 0.180 0.000 1.073 447 L CA 1.074 56.023 54.840 0.182 0.000 0.745 447 L CB -0.651 41.520 42.059 0.185 0.000 0.894 447 L HN 0.139 nan 8.230 nan 0.000 0.432 448 F N 1.168 121.169 119.950 0.085 0.000 2.069 448 F HA -0.223 4.304 4.527 0.001 0.000 0.298 448 F C 2.301 178.158 175.800 0.096 0.000 1.113 448 F CA 1.633 59.678 58.000 0.076 0.000 1.214 448 F CB -0.262 38.767 39.000 0.049 0.000 0.978 448 F HN -0.147 nan 8.300 nan 0.000 0.474 449 L N -0.401 120.872 121.223 0.083 0.000 2.056 449 L HA -0.201 4.140 4.340 0.001 0.000 0.207 449 L C 2.414 179.282 176.870 -0.004 0.000 1.078 449 L CA 1.168 56.009 54.840 0.002 0.000 0.749 449 L CB -0.779 41.377 42.059 0.162 0.000 0.901 449 L HN 0.248 nan 8.230 nan 0.000 0.433 450 L N -0.981 120.282 121.223 0.066 0.000 2.095 450 L HA -0.149 4.192 4.340 0.001 0.000 0.204 450 L C 2.450 179.367 176.870 0.079 0.000 1.080 450 L CA 0.291 55.192 54.840 0.101 0.000 0.759 450 L CB -0.427 41.718 42.059 0.144 0.000 0.914 450 L HN 0.178 nan 8.230 nan 0.000 0.439 451 L N -0.494 120.758 121.223 0.048 0.000 2.127 451 L HA -0.228 4.113 4.340 0.001 0.000 0.211 451 L C 2.397 179.263 176.870 -0.008 0.000 1.089 451 L CA 1.632 56.497 54.840 0.042 0.000 0.757 451 L CB -0.584 41.504 42.059 0.048 0.000 0.899 451 L HN 0.271 nan 8.230 nan 0.000 0.434 452 C N -1.195 118.024 119.300 -0.135 0.000 2.476 452 C HA -0.026 4.435 4.460 0.001 0.000 0.278 452 C C 2.925 177.930 174.990 0.026 0.000 1.274 452 C CA 0.513 59.443 59.018 -0.147 0.000 1.713 452 C CB -1.294 26.210 27.740 -0.394 0.000 2.039 452 C HN 0.732 nan 8.230 nan 0.000 0.484 453 A N 0.832 123.698 122.820 0.076 0.000 1.842 453 A HA -0.199 4.122 4.320 0.001 0.000 0.217 453 A C 1.917 179.673 177.584 0.287 0.000 1.206 453 A CA 2.114 54.267 52.037 0.192 0.000 0.630 453 A CB -0.915 18.185 19.000 0.166 0.000 0.839 453 A HN 0.530 nan 8.150 nan 0.000 0.447 454 I N -0.379 120.350 120.570 0.266 0.000 2.130 454 I HA -0.378 3.792 4.170 0.001 0.000 0.241 454 I C 2.476 178.836 176.117 0.405 0.000 1.023 454 I CA 2.049 63.560 61.300 0.351 0.000 1.293 454 I CB -0.386 37.759 38.000 0.241 0.000 1.001 454 I HN 0.351 nan 8.210 nan 0.000 0.407 455 L N -0.400 120.998 121.223 0.291 0.000 2.156 455 L HA -0.205 4.136 4.340 0.001 0.000 0.208 455 L C 2.614 179.672 176.870 0.313 0.000 1.095 455 L CA 1.091 56.132 54.840 0.336 0.000 0.770 455 L CB -0.550 41.637 42.059 0.213 0.000 0.914 455 L HN 0.437 nan 8.230 nan 0.000 0.439 456 Q N -0.401 119.509 119.800 0.183 0.000 2.124 456 Q HA -0.212 4.129 4.340 0.001 0.000 0.202 456 Q C 1.811 177.697 176.000 -0.189 0.000 0.977 456 Q CA 1.431 57.238 55.803 0.006 0.000 0.850 456 Q CB 0.090 28.806 28.738 -0.036 0.000 0.901 456 Q HN 0.600 nan 8.270 nan 0.000 0.429 457 H N -2.156 116.885 119.070 -0.048 0.000 2.595 457 H HA 0.188 4.744 4.556 0.001 0.000 0.265 457 H C -0.301 174.686 175.328 -0.568 0.000 0.953 457 H CA 0.230 56.080 56.048 -0.330 0.000 1.197 457 H CB 0.578 30.071 29.762 -0.449 0.000 1.438 457 H HN 0.098 nan 8.280 nan 0.000 0.531 458 F N 0.356 120.384 119.950 0.131 0.000 2.613 458 F HA 0.266 4.793 4.527 0.001 0.000 0.310 458 F C -0.222 175.636 175.800 0.096 0.000 1.085 458 F CA -1.098 56.967 58.000 0.108 0.000 0.945 458 F CB 1.755 40.846 39.000 0.151 0.000 1.298 458 F HN -0.207 nan 8.300 nan 0.000 0.455 459 N N 0.831 119.706 118.700 0.292 0.000 2.443 459 N HA 0.642 5.383 4.740 0.001 0.000 0.293 459 N C -1.507 174.158 175.510 0.259 0.000 1.159 459 N CA -0.716 52.494 53.050 0.267 0.000 0.904 459 N CB 1.368 39.947 38.487 0.154 0.000 1.214 459 N HN 0.354 nan 8.380 nan 0.000 0.513 460 L N 1.225 122.579 121.223 0.218 0.000 2.276 460 L HA 0.432 4.773 4.340 0.001 0.000 0.286 460 L C 0.007 176.935 176.870 0.096 0.000 1.061 460 L CA -0.602 54.321 54.840 0.140 0.000 0.807 460 L CB 0.770 42.890 42.059 0.102 0.000 1.177 460 L HN 0.389 nan 8.230 nan 0.000 0.429 461 K N 6.257 126.703 120.400 0.078 0.000 2.394 461 K HA 0.532 4.853 4.320 0.001 0.000 0.260 461 K C -2.698 173.913 176.600 0.017 0.000 0.967 461 K CA -1.648 54.670 56.287 0.052 0.000 0.855 461 K CB 1.768 34.309 32.500 0.069 0.000 1.101 461 K HN 0.107 nan 8.250 nan 0.000 0.433 462 P HA 0.243 nan 4.420 nan 0.000 0.283 462 P C -0.229 177.060 177.300 -0.018 0.000 1.271 462 P CA -0.617 62.465 63.100 -0.029 0.000 0.841 462 P CB 1.003 32.663 31.700 -0.066 0.000 1.122 463 L N -0.184 121.029 121.223 -0.017 0.000 2.628 463 L HA 0.214 4.555 4.340 0.001 0.000 0.229 463 L C 0.326 177.186 176.870 -0.016 0.000 1.137 463 L CA 0.019 54.852 54.840 -0.011 0.000 0.909 463 L CB -0.107 41.948 42.059 -0.007 0.000 1.137 463 L HN 0.155 nan 8.230 nan 0.000 0.470 464 V N -4.950 114.947 119.914 -0.030 0.000 3.159 464 V HA 0.358 4.479 4.120 0.001 0.000 0.308 464 V C -0.849 175.219 176.094 -0.043 0.000 1.190 464 V CA -1.317 60.963 62.300 -0.033 0.000 1.037 464 V CB 1.787 33.588 31.823 -0.038 0.000 1.060 464 V HN -0.127 nan 8.190 nan 0.000 0.437 465 D N 3.319 123.697 120.400 -0.037 0.000 2.570 465 D HA 0.130 4.771 4.640 0.001 0.000 0.243 465 D C -1.576 174.684 176.300 -0.067 0.000 1.171 465 D CA -0.095 53.880 54.000 -0.041 0.000 0.879 465 D CB 1.014 41.796 40.800 -0.030 0.000 1.143 465 D HN 0.410 nan 8.370 nan 0.000 0.511 466 P HA -0.304 nan 4.420 nan 0.000 0.222 466 P C 0.936 178.149 177.300 -0.145 0.000 1.157 466 P CA 1.971 64.995 63.100 -0.127 0.000 0.905 466 P CB 0.059 31.701 31.700 -0.098 0.000 0.792 467 K N -1.864 118.482 120.400 -0.089 0.000 2.432 467 K HA -0.016 4.305 4.320 0.001 0.000 0.196 467 K C 0.896 177.458 176.600 -0.063 0.000 1.038 467 K CA 1.118 57.361 56.287 -0.075 0.000 0.986 467 K CB -0.420 32.064 32.500 -0.028 0.000 0.782 467 K HN 0.066 nan 8.250 nan 0.000 0.485 468 D N 1.226 121.588 120.400 -0.063 0.000 2.340 468 D HA 0.093 4.734 4.640 0.001 0.000 0.220 468 D C 0.103 176.362 176.300 -0.068 0.000 1.039 468 D CA 0.195 54.165 54.000 -0.051 0.000 0.866 468 D CB 0.112 40.888 40.800 -0.039 0.000 0.913 468 D HN 0.288 nan 8.370 nan 0.000 0.523 469 I N 1.766 122.273 120.570 -0.106 0.000 2.421 469 I HA -0.025 4.146 4.170 0.001 0.000 0.291 469 I C 0.597 176.658 176.117 -0.094 0.000 1.089 469 I CA -0.196 61.026 61.300 -0.130 0.000 1.354 469 I CB 0.453 38.327 38.000 -0.210 0.000 1.413 469 I HN -0.291 nan 8.210 nan 0.000 0.513 470 D N 6.451 126.815 120.400 -0.059 0.000 2.312 470 D HA 0.114 4.755 4.640 0.001 0.000 0.252 470 D C 0.330 176.637 176.300 0.013 0.000 1.150 470 D CA -0.213 53.779 54.000 -0.013 0.000 0.870 470 D CB 1.657 42.452 40.800 -0.008 0.000 1.153 470 D HN 0.270 nan 8.370 nan 0.000 0.457 471 L N 2.555 123.838 121.223 0.100 0.000 2.616 471 L HA 0.102 4.443 4.340 0.001 0.000 0.229 471 L C 0.708 177.764 176.870 0.309 0.000 1.110 471 L CA 0.274 55.261 54.840 0.245 0.000 0.884 471 L CB -0.521 41.748 42.059 0.349 0.000 1.115 471 L HN 0.318 nan 8.230 nan 0.000 0.481 472 S N 0.838 116.644 115.700 0.177 0.000 2.564 472 S HA 0.372 4.843 4.470 0.001 0.000 0.278 472 S C -2.419 172.245 174.600 0.106 0.000 1.333 472 S CA -1.178 57.103 58.200 0.135 0.000 1.048 472 S CB 0.051 63.293 63.200 0.069 0.000 0.900 472 S HN 0.047 nan 8.310 nan 0.000 0.505 473 P HA 0.126 nan 4.420 nan 0.000 0.269 473 P C 0.852 178.108 177.300 -0.073 0.000 1.215 473 P CA -0.439 62.694 63.100 0.056 0.000 0.780 473 P CB 0.291 32.046 31.700 0.093 0.000 0.898 474 I N -2.099 118.376 120.570 -0.158 0.000 3.578 474 I HA 0.196 4.366 4.170 0.001 0.000 0.295 474 I C 0.378 176.138 176.117 -0.595 0.000 1.280 474 I CA 0.581 61.687 61.300 -0.322 0.000 1.347 474 I CB -0.415 37.389 38.000 -0.327 0.000 1.051 474 I HN 0.205 nan 8.210 nan 0.000 0.460 475 H N 1.665 120.667 119.070 -0.114 0.000 3.038 475 H HA 0.612 5.169 4.556 0.001 0.000 0.362 475 H C -1.203 174.041 175.328 -0.141 0.000 1.167 475 H CA -0.799 55.156 56.048 -0.154 0.000 1.197 475 H CB 2.620 32.219 29.762 -0.271 0.000 1.840 475 H HN 0.021 nan 8.280 nan 0.000 0.540 476 I N 1.525 122.104 120.570 0.015 0.000 2.497 476 I HA 0.502 4.673 4.170 0.001 0.000 0.284 476 I C 0.463 176.561 176.117 -0.033 0.000 1.060 476 I CA -0.277 61.002 61.300 -0.035 0.000 1.071 476 I CB 1.964 39.927 38.000 -0.061 0.000 1.216 476 I HN 0.777 nan 8.210 nan 0.000 0.442 477 G N 3.537 112.330 108.800 -0.013 0.000 3.504 477 G HA2 0.052 4.013 3.960 0.001 0.000 0.157 477 G HA3 0.052 4.013 3.960 0.001 0.000 0.157 477 G C 0.267 175.239 174.900 0.120 0.000 1.245 477 G CA -0.075 45.045 45.100 0.034 0.000 1.410 477 G HN 0.320 nan 8.290 nan 0.000 0.731 478 F N 2.406 122.384 119.950 0.047 0.000 2.091 478 F HA 0.197 4.725 4.527 0.001 0.000 0.299 478 F C 1.585 177.515 175.800 0.217 0.000 1.103 478 F CA 2.266 60.361 58.000 0.159 0.000 1.228 478 F CB -0.120 39.040 39.000 0.266 0.000 0.984 478 F HN 0.479 nan 8.300 nan 0.000 0.477 479 G N -2.595 106.348 108.800 0.239 0.000 2.949 479 G HA2 0.441 4.402 3.960 0.001 0.000 0.285 479 G HA3 0.441 4.402 3.960 0.001 0.000 0.285 479 G C -1.874 172.977 174.900 -0.083 0.000 1.395 479 G CA -0.461 44.690 45.100 0.085 0.000 0.901 479 G HN 0.050 nan 8.290 nan 0.000 0.519 480 C N 1.275 120.548 119.300 -0.044 0.000 2.264 480 C HA 0.551 5.012 4.460 0.001 0.000 0.324 480 C C -0.204 174.792 174.990 0.010 0.000 1.267 480 C CA -0.781 58.232 59.018 -0.008 0.000 1.618 480 C CB -0.744 27.027 27.740 0.051 0.000 2.278 480 C HN 0.387 nan 8.230 nan 0.000 0.499 481 I N 6.712 127.232 120.570 -0.083 0.000 2.312 481 I HA 0.321 4.492 4.170 0.001 0.000 0.290 481 I C -1.810 174.211 176.117 -0.160 0.000 1.008 481 I CA -2.820 58.398 61.300 -0.136 0.000 1.226 481 I CB 0.900 38.815 38.000 -0.143 0.000 1.371 481 I HN 0.339 nan 8.210 nan 0.000 0.468 482 P HA 0.268 nan 4.420 nan 0.000 0.274 482 P C -2.682 174.422 177.300 -0.325 0.000 1.237 482 P CA -1.577 61.067 63.100 -0.760 0.000 0.793 482 P CB -0.285 30.633 31.700 -1.305 0.000 0.977 483 P HA 0.148 nan 4.420 nan 0.000 0.267 483 P C 0.052 177.350 177.300 -0.004 0.000 1.200 483 P CA 0.239 63.283 63.100 -0.095 0.000 0.772 483 P CB 0.303 31.962 31.700 -0.068 0.000 0.855 484 R N 2.259 122.742 120.500 -0.029 0.000 2.590 484 R HA 0.336 4.677 4.340 0.001 0.000 0.274 484 R C -0.184 176.134 176.300 0.030 0.000 1.061 484 R CA 0.541 56.598 56.100 -0.073 0.000 1.081 484 R CB -0.076 30.167 30.300 -0.094 0.000 0.984 484 R HN 0.601 nan 8.270 nan 0.000 0.448 485 Y N -1.993 118.218 120.300 -0.149 0.000 2.604 485 Y HA 0.482 5.032 4.550 0.001 0.000 0.331 485 Y C -1.444 174.354 175.900 -0.170 0.000 1.158 485 Y CA -1.619 56.395 58.100 -0.144 0.000 1.056 485 Y CB 1.137 39.509 38.460 -0.147 0.000 1.330 485 Y HN 0.270 nan 8.280 nan 0.000 0.457 486 K N 2.772 123.119 120.400 -0.087 0.000 2.118 486 K HA 0.723 5.043 4.320 0.001 0.000 0.254 486 K C -1.146 175.401 176.600 -0.088 0.000 0.961 486 K CA -0.768 55.398 56.287 -0.202 0.000 0.876 486 K CB 1.504 33.922 32.500 -0.137 0.000 1.077 486 K HN 0.613 nan 8.250 nan 0.000 0.440 487 L N -1.999 119.038 121.223 -0.310 0.000 2.301 487 L HA 0.694 5.035 4.340 0.001 0.000 0.249 487 L C -1.043 175.678 176.870 -0.248 0.000 1.069 487 L CA -1.281 53.437 54.840 -0.204 0.000 0.865 487 L CB 0.294 42.303 42.059 -0.084 0.000 1.467 487 L HN 0.633 nan 8.230 nan 0.000 0.419 488 C N 0.555 119.830 119.300 -0.042 0.000 2.411 488 C HA 0.867 5.327 4.460 0.001 0.000 0.330 488 C C 0.140 175.223 174.990 0.154 0.000 1.224 488 C CA -0.711 58.377 59.018 0.116 0.000 1.770 488 C CB 1.244 29.055 27.740 0.119 0.000 2.297 488 C HN 0.724 nan 8.230 nan 0.000 0.507 489 V N 1.810 121.869 119.914 0.241 0.000 2.384 489 V HA 0.636 4.757 4.120 0.001 0.000 0.287 489 V C -0.645 175.621 176.094 0.285 0.000 1.020 489 V CA -0.331 62.060 62.300 0.152 0.000 0.850 489 V CB 1.075 32.802 31.823 -0.160 0.000 0.987 489 V HN 0.672 nan 8.190 nan 0.000 0.436 490 I N 5.734 126.536 120.570 0.388 0.000 2.354 490 I HA 0.479 4.650 4.170 0.001 0.000 0.286 490 I C -2.389 173.936 176.117 0.346 0.000 1.007 490 I CA -2.308 59.183 61.300 0.319 0.000 1.167 490 I CB 1.560 39.667 38.000 0.178 0.000 1.320 490 I HN 0.425 nan 8.210 nan 0.000 0.458 491 P HA 0.078 nan 4.420 nan 0.000 0.265 491 P C -0.097 177.140 177.300 -0.105 0.000 1.187 491 P CA 0.132 63.192 63.100 -0.066 0.000 0.766 491 P CB 0.422 32.117 31.700 -0.008 0.000 0.820 492 R N 1.485 121.855 120.500 -0.217 0.000 2.767 492 R HA 0.293 4.634 4.340 0.001 0.000 0.377 492 R C 0.277 176.488 176.300 -0.148 0.000 1.151 492 R CA -0.288 55.714 56.100 -0.163 0.000 1.046 492 R CB -0.114 30.068 30.300 -0.197 0.000 1.404 492 R HN 0.422 nan 8.270 nan 0.000 0.580 493 S N 0.000 115.625 115.700 -0.125 0.000 2.498 493 S HA 0.000 4.471 4.470 0.001 0.000 0.327 493 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 493 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 493 S HN 0.000 nan 8.310 nan 0.000 0.517